MedWorm.com provides a medical RSS filtering service. Over 6000 RSS medical sources are combined and output via different filters. This feed contains the latest items from the 'Acta Crystallographica Section E' source. Thu, 09 Feb 2012 13:01:24 +0100 http://www.medworm.com/index.php?rid=5663907&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Frz2701 In the title compound, C20H22N4O6S, the phenyl and benzene rings form a dihedral angle of 58.75 (5)°. Intramolecular N—H...O and N—H...N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, molecules are linked via N—H...O, N—H...N, C—H...S and C—H...O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5663907 Sat, 04 Feb 2012 05:00:00 +0100 5663907 http://www.medworm.com/index.php?rid=5655994&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5452 In the crystal structure of the title molecular salt, C21H15FNO2+·CF3SO3−·H2O, the cations form inversion dimers through π–π interactions between the acridine ring systems. These dimers are linked via C—H...O and C—F...π interactions to adjacent anions, and by C—H...π and C—F...π interactions to neighbouring cations. The water molecule links two sites of the cation by C—H...O interactions and two adjacent anions by O—H...O hydrogen bonds. The mean planes of the acridine and benzene ring systems are oriented at a dihedral angle of 15.1 (1)°. The carboxyl group is twisted at an angle of 84.5 (1)° relative to the acridine skeleton. The mean planes of the acridine ring systems are parallel in the crystal. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655994 Fri, 03 Feb 2012 17:54:50 +0100 5655994 http://www.medworm.com/index.php?rid=5655993&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5806 In the title compound, C17H15NS, the benzothiophene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An intermolecular C—H...π interaction contributes to the stability of the crystal structure. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655993 Fri, 03 Feb 2012 17:54:50 +0100 5655993 http://www.medworm.com/index.php?rid=5655992&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6618 In the title compound, C10H9NO5S·0.5H2O, two geometrically different organic molecules are present. The benzene rings and the carboxylate groups are oriented at dihedral angles of 13.44 (4) and 21.15 (18)°. In both molecules, an intramolecular O—H...O hydrogen bond generates an S(6) ring. In the crystal, both moleucles form inversion dimers linked by pairs of O—H...O hydrogen bonds to generate R22(8) loops. The dimers are consolidated into chains extending along [100] by bridging O—H...O hydrogen bonds from the water molecule. A weak C—H...O hydrogen bond also occurs. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655992 Fri, 03 Feb 2012 17:54:50 +0100 5655992 http://www.medworm.com/index.php?rid=5655991&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fim2351 In the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S—C...C—O pseudo-torsion angle of 62.6 (2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767 (2) Å], so stacking interactions are extremely weak. Molecules are joined by bifurcated hydrogen bonds (N—H...O and N—H...S), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimension... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655991 Fri, 03 Feb 2012 17:54:50 +0100 5655991 http://www.medworm.com/index.php?rid=5655990&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5451 In the title compound, C23H46N6O2, the two hydroxy groups are located on opposite sides of the triazine ring. One of the hydroxy groups links with the triazine N atom via an intramolecular O—H...N hydrogen bond. Intermolecular O—H...N and N—H...O hydrogen bonding is observed in the crystal structure. π–π stacking is also observed between parallel triazine rings of adjacent molecules, the centroid–centroid distance being 3.5944 (14) Å. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655990 Fri, 03 Feb 2012 17:54:50 +0100 5655990 http://www.medworm.com/index.php?rid=5655989&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2371 In the title compound, C24H15Cl2N3O3, the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780 Å), but the mean planes of the two components are inclined at an angle of 9.95 (7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95 (7), 24.54 (6) and 43.02 (6)° with the mean planes of the different benzene rings. In the crystal, C—H...O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest intercentroid distance between two aromatic systems is 3.5455 (7) Å and is apparent between two pyrazole systems. Further π–π interactions are manifest between a pair of 4-nitrophenyl rin... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655989 Fri, 03 Feb 2012 17:54:50 +0100 5655989 http://www.medworm.com/index.php?rid=5655988&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbx2398 In the title compound, C8H8N2O, the N—CH2 and CH2—O bond lengths can be correlated to the manifestation of an anomeric effect in the N—CH2—O moiety. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules into zigzag chains, with graph-set motif C(6), parallel to [001]. These chains are further linked into sheets by weak nonclassical C—H...O hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655988 Fri, 03 Feb 2012 17:54:50 +0100 5655988 http://www.medworm.com/index.php?rid=5655987&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5462 In the title compound, C27H20O2, the phenyl ring is oriented with respect to the naphthalene ring systems at 57.87 (6) and 85.12 (6)°. The two naphthalene ring systems make a dihedral angle of 70.10 (4)°. In the molecule, the hydroxy groups are involved in a strong intramolecular O—H...O hydrogen bond. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds occur. A weak C—H...π interaction is also observed in the crystal. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655987 Fri, 03 Feb 2012 17:54:50 +0100 5655987 http://www.medworm.com/index.php?rid=5655986&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5063 In the title molecule, C12H12N4S, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolopyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thiophene ring. In the crystal, molecules are linked into a chain along the a axis by a pair of N—H...N(pyrazole) hydrogen bonds and a pair of N—H...N(pyridine) hydrogen bonds, both having a centrosymmetric R22(8) graph-set motif. A C—H...π interaction is also present. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655986 Fri, 03 Feb 2012 17:54:50 +0100 5655986 http://www.medworm.com/index.php?rid=5655985&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fds2173 The title compound {systematic name: (6aR,9S)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide}, C33H35N5O5, was formed by an epimerization reaction of ergotamine. The non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar [maximum deviation = 0.317 (4) Å] and shows an envelope conformation, whereas ring D, involved in an intramolecular N—H...N hydrogen bond exhibits a slightly distorted chair conformation. The structure displays chains running approximately parallel to the diagonal of bc plane that are formed through N—H...O hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655985 Fri, 03 Feb 2012 17:54:50 +0100 5655985 http://www.medworm.com/index.php?rid=5655984&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5057 In the title compound, C15H15N5O4, a nitroformazan derivative, the formazan unit is essentially planar with an r.m.s. deviation of 0.0204 (6) Å and adopts a closed syn,s-cis configuration with an intramolecular N—H...N hydrogen bond. The formazan plane makes dihedral angles of 4.32 (5) and 24.35 (5)° with the benzene rings. The dihedral angle between the formazan plane and the nitro group is 12.58 (8)°. In the crystal, C—H...O interactions connect the molecules into an inversion dimer. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655984 Fri, 03 Feb 2012 17:54:50 +0100 5655984 http://www.medworm.com/index.php?rid=5655983&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5745 In the title compound, C18H17NO4, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached [C—C—N—O torsion angle = 179.94 (14)°]. The molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds and the crystal packing is further stabilized by C—H...O interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655983 Fri, 03 Feb 2012 17:54:50 +0100 5655983 http://www.medworm.com/index.php?rid=5655982&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flr2046 The title compound, C34H34N2, adopts a Z,E configuration with respect to the N=C—C=N backbone, with an N—C—C—N torsion angle of 41.1 (4)° The dihedral angle between the benzene rings in the 9,10-dihydrophenanthrene moiety is 18.0 (1)°. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655982 Fri, 03 Feb 2012 17:54:50 +0100 5655982 http://www.medworm.com/index.php?rid=5655981&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5460 In the title compound, C16H17NO5, the dihydropyridine ring adopts a sofa conformation. In the crystal, intermolecular N—H...O hydrogen bonds link the molecules into chains running along the b axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655981 Fri, 03 Feb 2012 17:54:50 +0100 5655981 http://www.medworm.com/index.php?rid=5655980&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6616 In the title compound, C27H26Br2N2O, the piperazine ring adopts a chair conformation with the N—C bonds in equatorial orientations. The C=C double bond has an E configuration. The dihedral angle between the bromobenzene rings is 83.0 (4)°. In the crystal, inversion dimers linked through pairs of C—H...O hydrogen bonds generate R22(10) loops. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655980 Fri, 03 Feb 2012 17:54:50 +0100 5655980 http://www.medworm.com/index.php?rid=5655979&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6615 In the title compound, C28H28Br2N2O2, the C=C double bond has an E configuration and the piperazine ring has a chair conformation, with the N—C bonds in equatorial orientations. The dihedral angle between the bromobenzene rings is 83.1 (4)°. In the crystal, molecules are linked by C—H...O and C—H...Br hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655979 Fri, 03 Feb 2012 17:54:50 +0100 5655979 http://www.medworm.com/index.php?rid=5655978&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2373 In the title compound, C15H12I2N2O2, the dihedral angle between the benzene rings is 26.5 (3)° and the molecule has an E configuration about the C=N bond. An intramolecular O—H...N hydrogen bond is observed in the molecule. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along the c axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655978 Fri, 03 Feb 2012 17:54:50 +0100 5655978 http://www.medworm.com/index.php?rid=5655977&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2372 The title hydrazone compound, C15H13N3O3·CH3OH, crystallized as a methanol solvate. The hydrazone molecule has an E configuration about the C=N bond and is almost planar, with a dihedral angle between the benzene rings of 5.3 (3)°. In the crystal, the hydrazone molecules are linked via the methanol solvent molecule through N—H...O and O—H...O hydrogen bonds, so forming chains propagating along the a-axis direction. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655977 Fri, 03 Feb 2012 17:54:50 +0100 5655977 http://www.medworm.com/index.php?rid=5655976&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhg5172 In the title compound, C20H12N2O2, the phenyl and benzene rings are mutually perpendicular, with the dihedral angle between the phenyl rings being 87.92 (16)° and those formed between the phenyl rings and the benzene rings being 73.68 (15) and 84.65 (15)°. Helical supramolecular chains along [010], mediated by C—H...N interactions, are found in the crystal structure. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655976 Fri, 03 Feb 2012 17:54:50 +0100 5655976 http://www.medworm.com/index.php?rid=5655975&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ftk5053 In the title salt {systematic name: [2-hydroxy-3-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium 2,4,6-trinitrophenolate}, C16H26NO2+·C6H2N3O7−, the cation is protonated at the N atom. The cyclohexane ring adopts a chair conformation with the hydroxy substituent in an axial position. In the crystal, O—H...O and N—H...O hydrogen bonds link the cations and anions into supramolecular chains along [100]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655975 Fri, 03 Feb 2012 17:54:50 +0100 5655975 http://www.medworm.com/index.php?rid=5655974&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flh5409 In the title molecule, C32H28Cl2N6O2, the amide-substituted N atoms of the tetrazine ring deviate from the approximate plane of the four other atoms in the ring by 0.468 (3) and 0.484 (3) Å, forming a boat conformation. The dihedral angle between the two phenyl rings is 67.0 (1)° and that between the two chloro-substituted benzene rings is 73.8 (1)°. Two intramolecular N—H...N hydrogen bonds are observed. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655974 Fri, 03 Feb 2012 17:54:50 +0100 5655974 http://www.medworm.com/index.php?rid=5655973&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fds2171 The asymmetric unit of the title compound, C10H8N2·2C8H8O3, contains two 2-methoxybenzoic acid molecules and one 4,4′-bipyridine molecule. The 4,4′-bipyridine molecule is disordered over two positions in a 1:1 ratio. In the crystal, the 2-methoxybenzoic acid and 4,4′-bipyridine molecules are connected by intermolecular O—H...N hydrogen bonds. The dihedral angle between the carboxy group and its attached ring is 26.823 (2)°. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655973 Fri, 03 Feb 2012 17:54:50 +0100 5655973 http://www.medworm.com/index.php?rid=5655972&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5765 In the title compound, C17H14N2O2, the hydroxyethanimine group adopts an antiperiplanar conformation. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming zigzag chains running along the c axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655972 Fri, 03 Feb 2012 17:54:50 +0100 5655972 http://www.medworm.com/index.php?rid=5655971&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flh5384 In the title compound, C4H10NO2+·Cl−, the central ethylene bond of the cation adopts a gauche conformation. The three H atoms of the –NH3+ group are engaged in strong and highly directional intermolecular N—H...Cl hydrogen bonds, which result in a tape-like arrangement along [010] of the respective ion pairs. In addition, weak intermolecular C—H...Cl and C—H...O interactions are present. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655971 Fri, 03 Feb 2012 17:54:50 +0100 5655971 http://www.medworm.com/index.php?rid=5655970&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flh5383 The title compound, C7H13NO3, adopts an approximately planar conformation. The torsion angles in the aliphatic chain between the carbonyl group C atoms range from 172.97 (14) to 179.38 (14)° and the r.m.s. deviation of all non-H atoms is 0.059 Å. The crystal packing is dominated by two strong N—H...O hydrogen bonds involving the amide groups and forming R22(8) rings and C(4) chains. Overall, a two-dimensional network parallel to (100) is formed. A weak intermolecular C—H...O interaction is also present. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655970 Fri, 03 Feb 2012 17:54:50 +0100 5655970 http://www.medworm.com/index.php?rid=5655969&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ffy2042 In the title compound, C11H15N3O3S, the C—S—N(H)—N linkage is nonplanar, the torsion angle being 75.70 (12)°. The compound has two almost planar fragments linked to the S atom: the hydrazone-derivative fragment [(HONC4H6)N—N(H)–] and the tolyl fragment (C7H7–) have maximum deviations from the mean plane through the non-H atoms of 0.0260 (10) and 0.0148 (14) Å, respectively. The two planar fragments make an interplanar angle of 79.47 (5)°. In the crystal, molecules are connected through inversion centers via pairs of N—H...O and O—H...N hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655969 Fri, 03 Feb 2012 17:54:50 +0100 5655969 http://www.medworm.com/index.php?rid=5655968&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Frz2702 The crystal structure of nilutamide [systematic name: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione], C12H10F3N3O4, was determined at 150 K. The dihedral angle between the mean planes through the imidazoline [maximum deviation = 0.0396 (14) Å] and benzene rings is 51.49 (5)°. The molecule exhibits intermolecular hydrogen bonding via N—H...O interactions, resulting in the formation of chains parallel to the c axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655968 Fri, 03 Feb 2012 17:54:50 +0100 5655968 http://www.medworm.com/index.php?rid=5655967&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fds2172 The title compound, C26H36N2O5, was synthesized from 9α-hydroxyparthenolide (9α-hydroxy-4,8-dimethyl-12-methylene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one), wich was isolated from the chloroform extract of the aerial parts of Anvillea radiata. The molecule is built up from fused five- and ten-membered rings with the methoxyphenylpiperazine group as a substituent. The ten-membered ring adopts an approximate chair–chair conformation, while the piperazine ring displays a chair conformation and the five-membered ring a flattened envelope conformation; the C(H)—C—C(H) atoms representing the flap lie out of the mean plane through the remaining four atoms by 0.343 (3) Å. The dihedral angle between the mean planes of the ten-membered ring and the lactone ring is 18.12 (14)... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655967 Fri, 03 Feb 2012 17:54:50 +0100 5655967 http://www.medworm.com/index.php?rid=5655966&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Frz2678 A new polymorph of the title compound, C36H30OSi2·2C7H8, is reported, which is triclinic (P\overline{1}) instead of possessing the previously reported rhombohedral symmetry [Hönle et al. (1990). Acta Cryst. C46, 1982–1984]. Each of the –SiPh3 units are related by the inversion center. The Si—O—Si moiety is linear with the O atom sitting on an inversion center, and the O—Si—(toluene ring centroid) angle is 3.69 (15)°. Each toluene molecule is 5.622 (2) Å from the Si atom and has its closest contacts with the phenyl rings outside of the van der Waals radii. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655966 Fri, 03 Feb 2012 17:54:50 +0100 5655966 http://www.medworm.com/index.php?rid=5655965&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpv2494 In the title compound, C14H17NO3, the dihedral angles show that the H atoms at two stereocenters are in a trans-diaxial configuration. In the crystal, the molecules are linked by O—H...O hydrogen bonds. The absolute configuration of the molecule has been established on the basis of refinement of the Hooft and Flack parameters. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655965 Fri, 03 Feb 2012 17:54:50 +0100 5655965 http://www.medworm.com/index.php?rid=5655964&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6566 In the title compound, C7H11NO4, prepared via a Morita–Baylis–Hillman adduct, the five-membered ring bearing three O atoms approximates to a twisted conformation, whereas the other ring is close to an envelope, with a C atom in the flap position. The dihedral angle between their mean planes (all atoms) is 23.11 (9)°. The new stereocenters are created in a trans-diaxial configuration. In the crystal, O—H...O and O—H...(O,O) hydrogen bonds link the molecules, generating a three-dimensional network. A weak C—H...O interaction also occurs. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655964 Fri, 03 Feb 2012 17:54:50 +0100 5655964 http://www.medworm.com/index.php?rid=5655963&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fmw2046 In the title compound, C21H19F2NO2, the cyclohexa-1,3-diene ring is in a distorted envelope conformation. The dihedral angles between the mean planes of the diene moiety and the two fluorophenyl rings are 42.8 (2) and 75.0 (5)°. The two fluorophenyl rings are inclined to one another by 87.0 (3)°. In the crystal, intramolecular N—H...O hydrogen bonds and weak N—H...O and N—H...F intermolecular interactions are observed forming an infinite two-dimensional network along [011]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655963 Fri, 03 Feb 2012 17:54:50 +0100 5655963 http://www.medworm.com/index.php?rid=5655962&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fkp2381 In the title compound, C16H13BrO2S, the 4-bromophenyl ring makes a dihedral angle of 87.87 (6)° with the mean plane of the benzofuran fragment. In the crystal, molecules are linked by a weak π–π interaction between the 4-bromophenyl rings [centroid-to-centroid distance = 3.907 (3) Å, interplanar distance = 3.528 (3) Å and slippage = 1.679 (3) Å]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655962 Fri, 03 Feb 2012 17:54:50 +0100 5655962 http://www.medworm.com/index.php?rid=5655961&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5454 In the title compound, C11H11N3O4, the 3,5-dioxopiperazine ring adopts an envelope conformation, with the N atom connecting to the –CH2COOH group on the flap. In the crystal, molecules are linked by O—H...N hydrogen bonds to produce a linear chain running along the c axis. π–π stacking is observed between parallel pyridine rings of adjacent molecules, the centroid–centroid distance being 3.834 (2) Å. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655961 Fri, 03 Feb 2012 17:54:50 +0100 5655961 http://www.medworm.com/index.php?rid=5655960&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Frz2701 In the title compound, C20H22N4O6S, the phenyl and benzene rings form a dihedral angle of 58.75 (5)°. Intramolecular N—H...O and N—H...N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, molecules are linked via N—H...O, N—H...N, C—H...S and C—H...O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655960 Fri, 03 Feb 2012 17:54:50 +0100 5655960 http://www.medworm.com/index.php?rid=5655959&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fzq2152 The title compound, C15H16O, crystallizes with two independent molecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetramer where the four molecules are connected by O—H...O hydrogen bonds. The molecules pack parallel to the c axis. Both molecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each molecule are 7.96 (12) and 9.75 (13)°. This contrasts with the gas phase density functional theory (DFT) optimized conformation, where this dihedral angle is 39.33°. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655959 Fri, 03 Feb 2012 17:54:50 +0100 5655959 http://www.medworm.com/index.php?rid=5655958&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5043 The title compound, C10H8O6, a promising raw material to obtain colorless polyimides which are applied to microelectronic and optoelectronic devices, adopts a folded conformation in which the dihedral angle between the two anhydro rings is 55.15 (8)°. The central six-membered ring assumes a conformation intermediate between boat and twist-boat. In the crystal, molecules are linked by weak C—H...O interactions, forming a layer parallel to the bc plane. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655958 Fri, 03 Feb 2012 17:54:50 +0100 5655958 http://www.medworm.com/index.php?rid=5655957&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbh2411 In the crystal of the title compound, C14H10F3NO, intramolecular O—H...N and O—H...F hydrogen bonds generate S(6) and S(10) intramolecular hydrogen-bonded rings. The dihedral angle between the planes of the aromatic rings is 13.00 (14)°. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655957 Fri, 03 Feb 2012 17:54:50 +0100 5655957 http://www.medworm.com/index.php?rid=5655956&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhg5170 In the title salt, C14H16N+·Cl−, the complete cation and complete anion are generated by the application of mirror symmetry. The molecule is nonplanar, as seen in the dihedral angle between the terminal phenyl rings [70.92 (5)°]. In the crystal, N—H...Cl hydrogen bonds involving both azanium H atoms link the ions into a zigzag supramolecular chain along [100]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655956 Fri, 03 Feb 2012 17:54:50 +0100 5655956 http://www.medworm.com/index.php?rid=5655955&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5804 The title compound, C23H17F6NO, crystallizes with two molecules in the asymmetric unit. The molecules assume an approximate propellar shape, with the three aromatic rings being bent with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 67.49 (3)°, phenyl 56.82 (4)° and phenyl 77.21 (6)° in one molecule, and corresponding angles of 71.60 (6), 53.68 (4) and 77.53 (6)° in the second molecule]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655955 Fri, 03 Feb 2012 17:54:50 +0100 5655955 http://www.medworm.com/index.php?rid=5655954&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5803 Molecules of the title compound, C21H19NO, assume an approximate propellar shape, with the three aromatic rings being nearly perpendicularly aligned with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 79.82 (4)°, phenyl 80.12 (3)° and phenyl 86.93 (3)°]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655954 Fri, 03 Feb 2012 17:54:50 +0100 5655954 http://www.medworm.com/index.php?rid=5655953&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5453 In title compound, C16H9ClO4, the coumarin ring system is approximately planar [maximum deviation = 0.056 (1) Å] and is oriented with respect to the benzene ring at an angle of 22.60 (7)°. Intermolecular C—H...O hydrogen bonding is present in the crystal. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655953 Fri, 03 Feb 2012 17:54:49 +0100 5655953 http://www.medworm.com/index.php?rid=5655952&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6611 In the title molecular salt, C26H28N42+·2Br−, the central benzene ring makes dihedral angles of 76.75 (11) and 82.40 (10)° with the pendant benzimidazole rings. The corresponding angle between the benzimidazole rings is 57.03 (9)°. In the crystal, the cations and anions are linked via C—H...Br hydrogen bonds, forming sheets lying parallel to the bc plane. The crystal structure also features weak C—H...π interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655952 Fri, 03 Feb 2012 17:54:49 +0100 5655952 http://www.medworm.com/index.php?rid=5655951&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5801 The asymmetric unit of the title compound, C14H12N2O5S, contains two independent molecules. The dihedral angles between the aromatic rings are 82.03 (9) and 79.47 (8)° in the two independent molecules. In the crystal, the two molecules in the asymmetric unit are linked into dimers via pairs of N—H...O(S) hydrogen bonds to generate C(4) chains. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655951 Fri, 03 Feb 2012 17:54:49 +0100 5655951 http://www.medworm.com/index.php?rid=5655950&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fgk2453 In the title compound, C13H16N2O2, the planes of the benzimidazole ring system and the acetate O—C=O fragment make a dihedral angle of 84.5 (3)°. In the crystal, molecules are connected through C—H...N hydrogen bonds to form infinite chains in the [\overline{1}10] direction. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655950 Fri, 03 Feb 2012 17:54:49 +0100 5655950 http://www.medworm.com/index.php?rid=5655949&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5756 In the title compound, C18H16N2O2, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached (C—C—N—O torsion angle = −176.9°). Molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655949 Fri, 03 Feb 2012 17:54:49 +0100 5655949 http://www.medworm.com/index.php?rid=5655948&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6612 In the title molecule, C24H32O10, one tert-butyl ester group is folded towards the central benzene ring while the other is directed away. The acetyl group is almost perpendicular to the benzene ring to which it is connected [C—C—O—C torsion angle = 90.4 (12)°]. The conformation about the ethene bond [1.313 (7) Å] is E. The atoms of the benzene ring and its attached ester group and part of the hydroxy tert-butyl ester side chain are disordered over two sets of sites in a 50:50 ratio. Linear supramolecular chains along the a axis mediated by hydroxy–carbonyl O—H...O hydrogen bonds feature in the crystal packing. The same H atom also partakes in an intramolecular O—H...O interaction. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655948 Fri, 03 Feb 2012 17:54:49 +0100 5655948 http://www.medworm.com/index.php?rid=5655947&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fld2042 The title compound, C15H12O5S2, crystallizes with two molecules in the asymmetric unit. In both molecules, the 1,3-benzodithiole plane and the aryl ring of the anisyl group are not quite coplanar; the corresponding dihedral angles are 20.4 (1) and 18.0 (1)°. π-Stacking [with centroid–centroid distances between 3.5440 (14) and 3.8421 (14) Å] takes place along [100] between the alternating benzodithiole benzene rings of symmetrically independent molecules, and also between the anisyl groups of symmetrically related molecules. Furthermore, molecules are linked through C—H...O interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655947 Fri, 03 Feb 2012 17:54:49 +0100 5655947 http://www.medworm.com/index.php?rid=5655946&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5458 The asymmetric unit of the title compound, C21H13N3O2, contains two independent molecules with a similar structure. In one molecule, the central benzene ring is oriented with respect to the terminal benzene rings at 27.23 (7) and 67.96 (7)°; in the other molecule, the corresponding dihedral angles are 12.42 (7) and 64.55 (7)°. In both molecules, there is a short O—H...N interaction involving the OH group and the adjacent N atom. In the crystal, there are O—H...N hydrogen bonds, and C—H...O and N—H...O interactions linking the molecules to form a three-dimensional network. π–π stacking between the pyridine and benzene rings and between the benzene rings [centroid–centroid distances = 3.989 (2), 3.705 (2) and 3.607 (2) Å] may further stabilize the structure. ... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655946 Fri, 03 Feb 2012 17:54:49 +0100 5655946 http://www.medworm.com/index.php?rid=5655945&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fvm2150 The asymmetric unit of the title compound, C19H18I4N2O2, comprises a potentially tetradentate Schiff base ligand. The disordered H atoms on the N and O atoms were refined with site occupancies of 0.54 (8)/0.46 (8) and 0.59 (7)/0.41 (7), respectively. The dihedral angle between the benzene rings is 73.3 (3)°. Intramolecular O—H...N and N—H...O hydrogen bonds make S(6) ring motifs. Short I...I [3.8919 (7) Å] and I...Cg [Cg is a ring centroid; 3.911 (2) Å] contacts are present in the crystal structure. The crystal structure is further stabilized by intermolecular π–π interactions [centroid-to-centroid distance = 3.827 (3) Å]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655945 Fri, 03 Feb 2012 17:54:49 +0100 5655945 http://www.medworm.com/index.php?rid=5655944&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5059 In the asymmetric unit of the title compound, C18H20N2O5, there are two crystallographic independent molecules. Both molecules are twisted; the dihedral angle between the two benzene rings is 7.2 (5)° in one molecule, whereas it is 85.9 (4)° in the other. Of the three methoxy groups in the 3,4,5-trimethoxyphenyl unit, two methoxy groups at meta positions are approximately coplanar with the benzene plane [C—O—C—C torsion angles of −2.3 (13)–4.8 (11)°], but the other methoxy, at the para position, is out of the plane [C—O—C—C of 72.8 (9)° in one molecule and −77.5 (9)° in the other]. In the crystal, molecules are linked by N—H...O hydrogen bonds and weak C—H...O interactions into tapes along the b axis. C—H...π interactions are also present. (Source:... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655944 Fri, 03 Feb 2012 17:54:49 +0100 5655944 http://www.medworm.com/index.php?rid=5655943&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Frz2700 In the title compound, C30H25NO5S, all the five-membered rings are in envelope conformations with the spiro and methylene C atoms as the flap atoms. Intramolecular C—H...O interactions stabilize the molecular structure and form S(6) and S(7) ring motifs. The mean plane through the hexahydropyrrolo[1,2-c]thiazole ring [r.m.s deviation of 0.0393 (1) Å] makes dihedral angles of 60.92 (5), 88.33 (4) and 84.12 (4)° with the terminal benzene ring and the mean planes of the mono and di-oxo substituted indan rings, respectively. Molecules are linked by intermolecular C—H...O interactions into a three-dimensional network. In addition, C—H...π and π–π interactions [centroid-to-centroid distance = 3.4084 (8) Å] further stabilize the crystal structure. (Source: Acta Crystal... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655943 Fri, 03 Feb 2012 17:54:49 +0100 5655943 http://www.medworm.com/index.php?rid=5655942&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2366 The title compound, C15H13N3O5, was prepared by condensing 5-hydroxy-2-nitrobenzaldehyde and 2-hydroxy-3-methylbenzohydrazide in methanol. The two benzene rings make a dihedral angle of 3.9 (3)°. An intramolecular O—H...O hydrogen bond is observed. The crystal structure is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds, and C—H...O and π–π interactions [centroid–centroid distances = 3.5658 (17)–3.9287 (19) Å]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655942 Fri, 03 Feb 2012 17:54:49 +0100 5655942 http://www.medworm.com/index.php?rid=5655941&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2367 In the title compound, C12H14N2O5, the five-membered 1,3-dioxolane ring has a twisted conformation. In the crystal, N—H...O and C—H...O hydrogen bonds link the molecules into a two-dimensional network lying parallel to the ab plane. There are also C—H...π interactions present in the crystal structure. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655941 Fri, 03 Feb 2012 17:54:49 +0100 5655941 http://www.medworm.com/index.php?rid=5655940&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2370 The title compound, C14H18O4, a derivative of caffeic acid, has an E configuration about the C=C bond. The benzene ring is almost coplanar with the C=C—C(O)—O—C linker [maximum deviation = 0.050 (2) Å], making a dihedral angle of only 4.53 (2)°. In the molecule, the adjacent hydroxy groups form an O—H...O interaction. In the crystal, molecules are linked by O—H...O hydrogen bonds, generating a chain propagating in the [110] direction. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655940 Fri, 03 Feb 2012 17:54:49 +0100 5655940 http://www.medworm.com/index.php?rid=5655939&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Frz2699 Through a diffusion reaction, cuprous bromide, triphenylphosphane and 1,3-bis(pyridin-4-yl)propane (bpp) were self-assembled to form the one-dimensional title compound, [Cu2Br2(C13H14N2)(C18H15P)2]n. Each CuI atom is coordinated by two Br atoms, one P atom from a triphenylphosphane ligand and one N atom from a bpp molecule in a distorted tetrahedral geometry. Two μ2-Br bridges connect two [Cu(PPh3)]+ units to form neutral [CuBr(PPh3)]2 dimers, which are linked by the flexible bridging bpp ligands to form a one-dimensional chain structure parallel to the c axis. The dihedral angle between the pyridine rings of the bpp ligand is 34.59 (14)°. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655939 Fri, 03 Feb 2012 17:54:49 +0100 5655939 http://www.medworm.com/index.php?rid=5655938&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fvm2147 The title complex, [Er(C32H16N8)(C5H7O2)(C12H8N2)], possesses a mirror plane and the asymmetric unit is half of the molecule. The ErIII cation, lying on the mirror plane, is eight-coordinated by two O atoms from acetylacetone, two N (Nphen) atoms from 1,10-phenanthroline and four isoindole N (Niso) atoms from the phthalocyanine ligand in an antiprismatic geometry. The Er—N distances are in the range 2.376 (5)–2.529 (4) Å and the Er—O distance is 2.272 (3) Å. Notably, the Er—Niso bonds are shorter than the Er—Nphen bonds, but longer than the Er—O bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655938 Fri, 03 Feb 2012 17:54:49 +0100 5655938 http://www.medworm.com/index.php?rid=5655937&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fcv5239 The asymmetric unit of the title compound, [Co(C6H6N2O)2(H2O)4](C7H5O3)2·4H2O, contains one-half of the complex cation with the CoII ion located on an inversion center, a 3-hydroxybenzoate counter-anion and two uncoordinated water molecules. Four water O atoms in the equatorial plane around the CoII ion [Co—O = 2.0593 (16) and 2.1118 (16) Å] form a slightly distorted square-planar arrangement, and the distorted octahedral geometry is completed by the two N atoms [Co—N = 2.1306 (18) Å] from two isonicotinamide ligands. In the anion, the carboxylate group is twisted from the attached benzene ring at 8.84 (17)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H...O and N—H...O hydrogen bonds, consolidates the crystal packing, which e... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655937 Fri, 03 Feb 2012 17:54:49 +0100 5655937 http://www.medworm.com/index.php?rid=5655936&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fmw2048 The title compound, [Fe2(C15H12N2S3)(CO)6], was prepared as an azadithiolatodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted azadithiolate is μ2-κ4S,S′:S,S′-coordinated to the Fe(CO)3 moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp2-hybridization. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655936 Fri, 03 Feb 2012 17:54:49 +0100 5655936 http://www.medworm.com/index.php?rid=5655935&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhg5171 In the title complex, [Sn(C17H10ClNO2)Cl2(CH3OH)], the SnIV atom features a distorted octahedral geometry defined by the O,N,O′-donors of the dianion, two Cl atoms and the methanol O atom. The six-membered chelate ring has a half-chair conformation with the Sn atom lying 0.449 (4) Å out of the plane defined by the remaining atoms (r.m.s. deviation = 0.0238 Å). Supramolecular helical chains along [100], mediated by O—H...O hydrogen bonds, feature in the crystal packing. Chains are linked by C—H...O, C—H...Cl and π–π [centroid–centroid distance = 3.598 (2) Å] interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655935 Fri, 03 Feb 2012 17:54:49 +0100 5655935 http://www.medworm.com/index.php?rid=5655934&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6614 The UVI atom in the title complex, [U(C17H15N3O2S)O2(C2H6OS)], exists within a distorted pentagonal–pyramidal geometry where the oxide atoms occupy axial positions [O—U—O = 177.84 (14)°] and the pentagonal plane is defined by the N2O2 atoms of the tetradentate Schiff base ligand and the O atom of the dimethyl sulfoxide molecule. In the crystal, centrosymmetric aggregates are formed via pairs of C—H...O interactions. The azomethine C=N atoms and ethylthiolyl group are disordered over two orientations in a 0.828 (3):0.172 (3) ratio. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655934 Fri, 03 Feb 2012 17:54:49 +0100 5655934 http://www.medworm.com/index.php?rid=5655933&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5807 The title compound, [Cu2(C2Cl3O2)2Cl2(C12H8N2)2], features a centrosymmetric binuclear complex. The coordination geometry around the CuII atom is square-pyramidal, comprising two N atoms from a symmetrically chelating 1,10-phenanthroline ligand, one O atom from a trichloroacetate ligand and two Cl− anions. In addition, there is a weak intramolecular Cu...O interaction of 2.9403 (14) Å involving the carbonyl O atom of the trichloroacetate ligand. The central Cu2Cl2 core takes the form of a rhombus, owing to the disparate Cu—Cl bond lengths. Molecules are connected in the crystal structure by C—H...Cl and C—H...O interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655933 Fri, 03 Feb 2012 17:54:49 +0100 5655933 http://www.medworm.com/index.php?rid=5655932&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5457 The 4-sulfophthalate trianion in the polymeric title complex, {[Dy(C8H3O7S)(C12H8N2)(H2O)2]·2H2O}n, bridges three water/phenanthroline-coordinated DyIII atoms to form a three-dimensional network architecture. The metal atom is further chelated by a carboxylate group and is covalently bonded to a monodentate carboxylate group and to a monodentate sulfonate group in a distorted square-antiprismatic geometry. The coordinating and the solvent water molecules are hydrogen bonded to the network. In the crystal, one solvent water molecule is disordered over two positions [major component = 59 (3)%]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655932 Fri, 03 Feb 2012 17:54:49 +0100 5655932 http://www.medworm.com/index.php?rid=5655931&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fwm2587 The title ion-pair complex, (C25H20ClFP)2[Ni(C2N2S3)2], was obtained by the direct reaction of (4-F,2-ClBzTPP)+·Br− [4-F,2-ClBzTPP+ is (2-chloro-4-fluorobenzyl)triphenylphosphonium], NiCl2·6H2O and Na2tdas (tdas2− is 1,2,5-thiadiazole-3,4-dithiolate) in methanol. The asymmetric unit of the title structure comprises one (4-F,2-ClBzTPP)+ cation and half of an [Ni(tdas)2]2− complex anion, with the NiII ion situated on a center of symmetry, leading to a slightly distorted square-planar coordination of the latter. In the cation, the tetrahedral angles around the P atom are nearly undistorted. In the crystal, the cations and anions are linked by C—H...S, C—H...N and C—H...Cl hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655931 Fri, 03 Feb 2012 17:54:49 +0100 5655931 http://www.medworm.com/index.php?rid=5655930&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhg5168 In the title PbII complex, [Pb2(C2Cl3O2)2(NO3)2(C12H8N2)2]n, the 1,10-phenanthroline ligand is chelating, the nitrate anion chelates one PbII ion and simultaneously bridges a neighbouring PbII ion via the third O atom, and the trichloroacetate anion is bidentate, bridging two PbII ions. The coordination geometry is based on a pentagonal–bipramidal geometry defined by an N2O5 donor set with no obvious stereochemical role for the lead-bound lone pair of electrons. The coordination polymer has a zigzag topology along [010] and comprises alternating eight-membered {PbONO}2 and {PbOCO}2 rings. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655930 Fri, 03 Feb 2012 17:54:49 +0100 5655930 http://www.medworm.com/index.php?rid=5655929&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5805 The title Schiff base complex, [V(C13H10N3O2)O2], features a square-pyramidal coordination geometry defined by the O,N′,O′-donors of the tridentate Schiff base ligand and two oxide O atoms; one oxide O atom occupies the apical position. In the crystal, pyridinium–oxide N—H...O hydrogen bonds lead to zigzag supramolecular chains with a flattened topology along [101]. The investigated crystal was twinned by nonmerohedry; the minor component refined to 18.5 (5)%. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655929 Fri, 03 Feb 2012 17:54:49 +0100 5655929 http://www.medworm.com/index.php?rid=5655928&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Frk2329 In the title compound, [HgCl2(C12H19N3)], the HgII ion is coordinated by three N atoms of the (1R,2R)-N-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine ligand and by a Cl atom in the basal plane, and by a second Cl atom in the apical position, within a distorted square-pyramidal geometry. The coordination of the enantiopure ligand to the metal atom renders the central N atom chiral with an S configuration, so the complex is enantiomerically pure and corresponds to the S,R,R diastereoisomer. Molecules are linked via weak N—H...Cl hydrogen bonds into a one-dimensional hydrogen-bonding supramolecular chain along the crystallographic b axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655928 Fri, 03 Feb 2012 17:54:49 +0100 5655928 http://www.medworm.com/index.php?rid=5655927&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbr2188 The title compound, [Co(C10H8N2)3][Fe(C2O4)3]·H2O, consists of two discrete tris(chelate) metal ions (CoIIIN6 and FeIIIO6 chromophores) and a water molecule. The structure is highly symmetrical; the CoIII and FeIII ions occupy positions with site symmetry 3.2. The coordination polyhedra of the metal atoms have a nearly octahedral geometry with noticeable trigonal distortions. The Co—N and Fe—O bond lengths are equal by symmetry, viz. 1.981 (2) and 1.998 (4) Å, respectively. The cations and anions are arranged alternately along their threefold rotation axes parallel to [001], forming chains that are packed in a hexagonal manner. The water molecules occupy voids between the chains. The crystal under investigation was an inversion twin. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655927 Fri, 03 Feb 2012 17:54:49 +0100 5655927 http://www.medworm.com/index.php?rid=5655926&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhy2496 In the title coordination polymer, [Cd(C7H4N3O2)2(C3H7NO)2]n, the CdII atom, lying on an inversion center, is six-coordinated in a distorted N4O2 octahedral geometry. The N atoms of the 4-nitrophenylcyanamide anions form the equatorial plane and the O atoms of the dimethylformamide molecules occupy the axial positions. The anions act as bridging ligands, connecting the Cd atoms into a one-dimensional coordination polymer along [100]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5655926 Fri, 03 Feb 2012 17:54:49 +0100 5655926 http://www.medworm.com/index.php?rid=5643524&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fgk2444 In the title molecule, C22H24OSi, the Si—O—C angle is 139.79 (11)°, the O—C—C angles of the triphenylmethoxy group are in the range 106.13 (13)–109.22 (14)° and the O—Si—C angles of the trimethylsilyloxy group are in the range 103.08 (10)–113.53 (10)°. In the crystal, face-to-face π–π interactions are observed between the phenyl rings [centroid separation = 4.194 (1) Å, interplanar spacing = 3.474 Å and centroid shift = 2.35 Å]. The three phenyl groups of the triphenylmethyl substituent are mutually nearly perpendicular, with dihedral angles in the range 80.49 (8)–81.53 (8)°. There are only weak intermolecular van der Waals interactions in the crystal. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643524 Tue, 31 Jan 2012 05:00:00 +0100 5643524 http://www.medworm.com/index.php?rid=5643523&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5456 In the crystal of the title salt, 2C2H8N+·C6H4O8S22−, the anion lies on a center of inversion. The dimethylammonium cation forms one N—H...O hydrogen bond and another bifurcated N—H...O hydrogen bond. The hydroxy group links with the sulfonyl group via an intermolecular O—H...O hydrogen bond. These N—H...O and O—H...O hydrogen bonds generate a three-dimensional network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643523 Tue, 31 Jan 2012 05:00:00 +0100 5643523 http://www.medworm.com/index.php?rid=5643522&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fim2350 The structure of the title compound, C9H6I2N2, contains two symmetry-independent molecules. The interplanar angles between the imidazole and phenyl ring planes are 16.35 (3) and 17.48 (6)°. Molecules are connected via N—H...N hydrogen bonds to form zigzag chains along the b axis. The title compound is the first example of a structurally characterized 4,5-diiodoimidazole with an organic substituent in the 2-position and without protection on the N—H group of imidazole. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643522 Tue, 31 Jan 2012 05:00:00 +0100 5643522 http://www.medworm.com/index.php?rid=5643521&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2345 The title compound, C37H31ClN4O4, crystallizes with two molecules (A and B) in the asymmetric unit. The pyrrole rings in both molecules are connected via cis fusion, whereas one ring has a twisted conformation and the other assumes a half-chair conformation. In the crystal, the A molecules form inversion dimers via a pair of C—H...Cl interactions, while the B molecules form chains propagating in [1\overline{1}0], via C—H...O interactions. In the crystal, there are also a number of C—H...π interactions present. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643521 Tue, 31 Jan 2012 05:00:00 +0100 5643521 http://www.medworm.com/index.php?rid=5643520&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fwn2466 In the title compound, C16H17N3O4, the six-membered N-containing ring adopts a half-chair conformation. One C atom of the five-membered ring is disordered over two sites, with occupancy factors of ca 0.67 and 0.33. The major pyrroline component adopts a half-chair conformation. Intermolecular C—H...O hydrogen bonds forming centrosymmetric dimers are observed in the crystal. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643520 Tue, 31 Jan 2012 05:00:00 +0100 5643520 http://www.medworm.com/index.php?rid=5643519&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flr2049 In the title compound, C20H16O2S, the 4-methylphenyl ring makes a dihedral angle of 82.60 (4)° with the mean plane [r.m.s. deviation = 0.007 (1) Å] of the naphthofuran fragment. In the crystal, molecules are linked by weak intermolecular C—H...O hydrogen bonds, and by a slipped π–π interaction between the central naphthofuran benzene rings of neighbouring molecules [centroid-to-centroid distance = 3.671 (2) Å, interplanar distance = 3.349 (2) Å and slippage = 1.503 (2)°]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643519 Tue, 31 Jan 2012 05:00:00 +0100 5643519 http://www.medworm.com/index.php?rid=5643518&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5060 In the title compound, C15H15ClN2O2S, the 2-aminoacetamide N—C(=O)—C—N unit is approximately planar, with an r.m.s. deviation of 0.020 (4) Å. The central thiophene ring makes dihedral angles of 7.84 (11) and 88.11 (11)°, respectively, with the 2-aminoacetamide unit and the 2-chlorophenyl ring. An intramolecular N—H...O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by an N—H...O hydrogen bond and weak C—H...O interactions into a chain along the c axis. A C—H...π interaction is also present. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643518 Tue, 31 Jan 2012 05:00:00 +0100 5643518 http://www.medworm.com/index.php?rid=5643517&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flh5408 In the title molecule, C17H11F3O, the indan ring system and the trifluoromethyl-substituted benzene ring are approximately individually planar and form a dihedral angle of 1.81 (5)° with each other. In the crystal, molecules are linked by pairs of weak bifurcated (C—H)2...O hydrogen bonds to form centrosymmetric dimers, generating R21(6) and R22(10) ring motifs. These dimers are connected by further weak C—H...O hydrogen bonds into one-dimensional chains along the b axis. Weak C—H...π interactions are also present. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643517 Tue, 31 Jan 2012 05:00:00 +0100 5643517 http://www.medworm.com/index.php?rid=5643516&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5058 In the title compound, C11H11N3O2S, the dihedral angle between the thiadiazole and phenyl rings is 28.08 (7)°. In the crystal, molecules are linked into an inversion dimer by a pair of intermolecular N—H...N hydrogen bonds with an R22(8) graph-set motif. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643516 Tue, 31 Jan 2012 05:00:00 +0100 5643516 http://www.medworm.com/index.php?rid=5643515&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5798 In the molecule of the title compound, C13H9ClN2O5S, the dihedral angle between the two aromatic rings is 84.3 (1)°. In the crystal, molecules are linked into chains via N—H...O(S) hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643515 Tue, 31 Jan 2012 05:00:00 +0100 5643515 http://www.medworm.com/index.php?rid=5643514&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fcv5236 The asymmetric unit of the title compound, C27H20N2, contains two independent molecules, A and B. In both molecules, the N atom in the 1-position and the C atom in the 5-position are statistically disordered [as 0.571 (8):0.429 (8) in A and 0.736 (9):0.264 (9) in B]. The phenyl rings in the 1-, 2-, 4- and 5-positions in A are twisted from the central imidazole ring by 84.3 (2), 21.6 (2), 21.5 (2) and 75.7 (2)°, respectively. The corresponding dihedral angles in B are 85.5 (2), 3.8 (2), 2.4 (2) and 81.7 (2)°, respectively. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643514 Tue, 31 Jan 2012 05:00:00 +0100 5643514 http://www.medworm.com/index.php?rid=5643513&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fcv5228 The asymmetric unit of the title salt, C6H16NO+·C10H4ClN4O7−·0.5H2O, contains two cations, two anions and one water molecule. In one independent anion, one nitro group is rotationally disordered over two orientations in a 0.657 (8):0.343 (8) ratio. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link all the components into ribbons extending along [100]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643513 Tue, 31 Jan 2012 05:00:00 +0100 5643513 http://www.medworm.com/index.php?rid=5643512&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flx2225 The structure of the title compound {systematic name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide monohydrate}, C29H33ClN2O2·H2O, has been redetermined at 170 (2) K. The redetermination is of significantly higher precision than the previous structure determination at room temperature and includes the H-atom coordinates that were not included in the previous report [Germain et al. (1977). Acta Cryst. B33, 942–944]. It consists of a piperidin-1-yl ring in a distorted chair conformation, with the N,N-dimethyl-α,α-diphenylbutyramide and the 4-chlorophenyl and hydroxy groups bonded in para positions and an external water molecule within the asymmetric unit. The dihedral angles between the mean plane of the piperidine ring and the 4-chlorophenyl an... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643512 Tue, 31 Jan 2012 05:00:00 +0100 5643512 http://www.medworm.com/index.php?rid=5643511&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbh2408 In the title molecule, C20H18O4, the three methyl groups of the tert-butyl substituent show rotational disorder. Each methyl group is split over three positions, with refined site-occupation factors of 0.711 (4), 0.146 (3) and 0.144 (4). The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70 (7)° with respect to the planar chromene ring [maximum deviation = 0.046 (2) Å]. The crystal structure features centrosymmetric R22(8) dimers formed via C—H...O interactions, and these dimeric aggregates are connected by C—H...π interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643511 Tue, 31 Jan 2012 05:00:00 +0100 5643511 http://www.medworm.com/index.php?rid=5643510&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Flh5406 In the title crystal structure, C10H16O2, inversion-related molecules are linked by pairs of O—H...O hydrogen bonds involving carboxyl groups to form R22(8) dimers. The cyclohexene ring displays a half-chair conformation. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643510 Tue, 31 Jan 2012 05:00:00 +0100 5643510 http://www.medworm.com/index.php?rid=5643509&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbq2335 In the title compound, C17H13BrClNO, the dihedral angle between the naphthol ring system and the chlorobenzene ring is 76.59 (11)°. This twisted conformation is supported by an intramolecular O—H...N hydrogen bond. In the crystal, [100] chains arise, with adjacent molecules linked by an N—H...O hydrogen bond, a C—H...π interaction and an aromatic π–π stacking contact [centroid-to-centroid separation = 3.783 (2) Å]. Weak C—H...O interactions also occur. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643509 Tue, 31 Jan 2012 05:00:00 +0100 5643509 http://www.medworm.com/index.php?rid=5643508&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fds2170 In the title compound, C18H17ClO2S, the 3-chlorophenyl ring makes a dihedral angle of 72.62 (4)° with the mean plane of the benzofuran fragment. In the crystal, molecules are linked by weak intermolecular C—H...O and C—H...π interactions. The crystal structure also exhibits a slipped π–π interaction between the 3-chlorophenyl rings of adjacent molecules [centroid–centroid distance = 3.751 (2) Å, interplanar distance = 3.450 (2) Å and slippage = 1.472 (2) Å]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643508 Tue, 31 Jan 2012 05:00:00 +0100 5643508 http://www.medworm.com/index.php?rid=5643507&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5056 In the title compound, C6H10N2O2·H2O, the imidazole ring is essentially planar, with a maximum deviation of 0.012 (2) Å. In the crystal, molecules are connected via N—H...O and O—H...O hydrogen bonds, forming a supramolecular tape along the a axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643507 Tue, 31 Jan 2012 05:00:00 +0100 5643507 http://www.medworm.com/index.php?rid=5643506&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ffj2500 The title compound, C31H48N2O3, is a Beckmann rearrangement product. The isopropenyl and methoxycarbonyl groups have β-orientations, whereas the 2-cyanoethyl group has an α-orientation. In the triterpenoid skeleton, the seven-membered lactam ring, as well as the three six-membered carbocyclic rings, have chair conformations. In the crystal, molecules are linked via nonclassical C—H...O hydrogen bonds into layers parallel to the ab plane. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643506 Tue, 31 Jan 2012 05:00:00 +0100 5643506 http://www.medworm.com/index.php?rid=5643505&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5418 The title molecule, C26H35N5O2S, displays a chair-shaped piperazine ring, as well as a planar triazole ring whose phenyl substituent is perpendicular to the mean plane of the five-membered ring [dihedral angle = 90.00 (13)°]. The methylene substituent on the piperazine ring occupies an equatorial site. Weak intermolecular C—H...O hydrogen bonding is present in the crystal structure. The crystal studied was a non-merohedral twin, with a 33.9 (3)% minor component. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643505 Tue, 31 Jan 2012 05:00:00 +0100 5643505 http://www.medworm.com/index.php?rid=5643504&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbh2409 In the title compound, C14H14N2O2S, the dihedral angles between the thiourea group and the methoxyphenyl and hydroxyphenyl rings are 61.91 (4) and 76.90 (4)°, respectively. The benzene rings are twisted with respect to each other, making a dihedral angle of 71.03 (4)°. The H atoms of the thiourea NH groups are positioned anti to each other. In the crystal, intermolecular N—H...S, N—H...O and O—H...S hydrogen bonds link the molecules into a three-dimensional network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643504 Tue, 31 Jan 2012 05:00:00 +0100 5643504 http://www.medworm.com/index.php?rid=5643503&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fgk2449 The title compound, C21H20BrNO2, was obtained from a condensation reaction of 4-bromobenzaldehyde, 2-naphthol and morpholine. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond, closing a six-membered ring. The dihedral angle between the naphthalene ring system and the benzene ring is 76.72 (8)°. In addition to the intramolecular hydrogen bond, the O—H groups of centrosymmetrically related molecules form short intermolecular H...O contacts of 2.59 Å. These molecules are also linked by pairs of C—H...O interactions, generating an R22(14) motif. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643503 Tue, 31 Jan 2012 05:00:00 +0100 5643503 http://www.medworm.com/index.php?rid=5643502&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6569 The title compound, C13H24O10 is the methyl glycoside of a structural element α-l-Fucp-(1→ 3)-α-d-Galp making up two thirds of the repeating unit in the capsular polysaccharide of Klebsiella K63. The conformation of the title compound is described by the glycosidic torsion angles ϕH = 55 (1)° and ψH = −24 (1)°. The hydroxymethyl group in the galactose residue is present in the gauche–trans conformation. In the crystal, O—H...O hydrogen bonds connect the disaccharide units into chains along the a-axis direction and further hydrogen bonds cross-link the chains. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643502 Tue, 31 Jan 2012 05:00:00 +0100 5643502 http://www.medworm.com/index.php?rid=5643501&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5792 The title ferrocene derivative, [Fe(C5H5)(C14H13FNO)], crystallizes in the same space group with similar unit-cell parameters as the derivatives 3-anilino-1-ferrocenylpropan-1-one [Leka et al. (2012). Acta Cryst. E68, m229] and 1-ferrocenyl-3-(4-methylanilino)propan-1-one [Leka et al. (2012). Acta Cryst. E68, m230]. The dihedral angle between the best planes of the benzene ring and the substituted cyclopentadienyl ring is 83.4 (1)°. The presence of the electronegative fluoro substituent in the meta position of the aniline group does not alter the crystal packing compared to the other two derivatives. The molecules are connected into centrosymmetric dimers via N—H...O hydrogen bonds. In addition, C—H...O and C—H...N contacts stabilize the crystal packing. (Source: Acta Crystallogra... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643501 Tue, 31 Jan 2012 05:00:00 +0100 5643501 http://www.medworm.com/index.php?rid=5643500&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5791 In the title ferrocene derivative, [Fe(C5H5)(C15H16NO)], the dihedral angle between the best planes of the benzene and the substituted cyclopentadienyl ring is 83.4 (1)°. The presence of a methyl substituent in the para position of the aniline group does not alter the crystal packing compared to that of 3-anilino-1-ferrocenylpropan-1-one [Leka et al. (2012). Acta Cryst. E68, m229]. The molecules are connected into centrosymmetric dimers via N—H...O hydrogen bonds. In addition, C—H...O and C—H...N contacts stabilize the crystal packing. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643500 Tue, 31 Jan 2012 05:00:00 +0100 5643500 http://www.medworm.com/index.php?rid=5643499&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5790 In the title ferrocene derivative, [Fe(C5H5)(C14H14NO)], the dihedral angle between the mean planes of the phenyl ring and the substituted cyclopentadienyl ring is 84.4 (1)°. The molecules are connected into centrosymmetric dimers via N—H...O hydrogen bonds. In addition, C—H...O and C—H...N contacts stabilize the crystal packing. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643499 Tue, 31 Jan 2012 05:00:00 +0100 5643499 http://www.medworm.com/index.php?rid=5643498&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5799 The Pd atom in the title compound, [Pd(C18H14O3P)Cl(C5H8N2)], adopts a slightly distorted square-planar coordination geometry, with the metallated carbon positioned trans to the Cl atom. The crystal structure is stabilized by several weak C—H...O and C—H...Cl hydrogen-bond interactions. One of the phenyl rings is disordered over two almost equally occupied sites. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643498 Tue, 31 Jan 2012 05:00:00 +0100 5643498 http://www.medworm.com/index.php?rid=5643497&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5455 The 4-sulfophthalate trianion in the polymeric complex, {[Er(C8H3O7S)(C12H8N2)(H2O)2]·2H2O}n, bridges three water/phenanthroline-coordinated ErIII ions to form a three-dimensional network architecture. The metal atom is further chelated by a carboxylate group and is covalently bonded to a monodentate carboxylate group as well as to a monodentate sulfonate group in a distorted square antiprismatic geometry. The coordinating water molecules and the lattice water molecules, one of which is disordered over two positions [major component 65 (3)%], are hydrogen bonded to the network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643497 Tue, 31 Jan 2012 05:00:00 +0100 5643497 http://www.medworm.com/index.php?rid=5643496&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5802 The reaction of silver nitrate with 5-chloro-2-hydroxybenzenesulfonic acid in the presence of ammonia yielded the title salt, (NH4)[Ag(NH3)2](C6H4ClO4S)2·3H2O. The AgI ion shows linear coordination [N—Ag—N = 175.2 (1) °]. The ammonium and diamminesilver cations, the benzenesulfonate anion and the lattice water molecules interact through an intricate network of N—H...O and O—H...O hydrogen bonds to form a three-dimensional network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643496 Tue, 31 Jan 2012 05:00:00 +0100 5643496 http://www.medworm.com/index.php?rid=5643495&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5797 The coordination polymer [Zn2(C10H8O5)2(H2O)3]n adopts a layer structure in which the two independent ZnII ions exist in trigonal–bipyramidal coordination geometries. One carboxylate dianion binds to a monoaqua-coordinated metal ion through the aliphatic carboxylate end and to the diaqua-coordinated metal ion through the aromatic carboxylate end; the other dianion binds in the reverse manner. Three of the four carboxylate ends of the two dianions are also engaged in bridging interactions; these lead to a layer structure parallel to (100). Adjacent layers are linked by O—Hwater...O hydrogen bonds into a three-dimensional network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643495 Tue, 31 Jan 2012 05:00:00 +0100 5643495 http://www.medworm.com/index.php?rid=5643494&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhg5167 The title Schiff base complex, [V(C13H7BrClNO2)(CH3O)O(CH3OH)], features a vanadyl group, a tridentate Schiff base ligand, and coordinated methanol and methanolate ligands. The NO5 donor set is based on a distorted octahedron. Helical supramolecular chains along [010] are found in the crystal structure mediated by O—H...O hydrogen bonds formed between the coordinating methanol molecule and the phenolate O atom of the chlorobenzene residue. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643494 Tue, 31 Jan 2012 05:00:00 +0100 5643494 http://www.medworm.com/index.php?rid=5643493&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ftk5041 The title compound, [Mo(C10H8)2], was prepared from the naphthalene radical anion and MoCl4(thf)2 (thf is tetrahydrofuran). In the crystal, the molecule is located on an inversion center. The Mo atom is equally disordered over two positions; the range of Mo—C distances is 2.2244 (19)–2.3400 (17) Å for both components of the disorder. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643493 Tue, 31 Jan 2012 05:00:00 +0100 5643493 http://www.medworm.com/index.php?rid=5643492&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5786 The title compound, [Cd(NCS)2(C14H14N2)2], features crystallographic inversion symmetry with the CdII ion located on a centre of inversion. The CdII ion is six-coordinated in a slightly distorted octahedral geometry with the thiocyanate anions in axial positions. The angle between the benzene and pyridine rings is 69.64 (9)°. An intermolecular C—H...S hydrogen bond stabilizes the crystal structure. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643492 Tue, 31 Jan 2012 05:00:00 +0100 5643492 http://www.medworm.com/index.php?rid=5643490&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6604 In the title one-dimensional coordination polymer, {[Ni(CHO2)2(C20H14N4)(H2O)2]·2H2O}n, the NiII atom lies on a crystallographic inversion centre. It is coordinated by two formate O atoms, two water O atoms and two N atoms from two 1,4-bis(1H-benzimidazol-1-yl)benzene (bzb) ligands, resulting in a distorted trans-NiN2O4 octahedral coordination geometry. The bzb molecule acts as a bridging ligand to connect the metal atoms into a chain propagating in [1\overline{1}\overline{1}]. The dihedral angle between the benzimidazole ring and the central benzene ring in the ligand is 38.16 (9)°. In the crystal, O—H...O hydrogen bonds crosslink the chains into (010) sheets. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643490 Tue, 31 Jan 2012 05:00:00 +0100 5643490 http://www.medworm.com/index.php?rid=5643489&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5795 The reaction of (η3-allyl)[(1,2,5,6-η)-cycloocta-1,5-diene]rhodium(I) with tris(2,4-di-tert-butylphenyl)phosphite in toluene produces the title compound, [Rh(C42H62O3P)(C8H12)]·C7H8, by spontaneous metallation at one of the nonsubstituted phenyl ortho-C atoms of the phosphite molecule. The coordination geometry at the RhI ion is distorted square-planar. The toluene solvent molecule is disordered over two different orientations, with site-occupation factors of 0.810 (2) and 0.190 (2). (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643489 Tue, 31 Jan 2012 05:00:00 +0100 5643489 http://www.medworm.com/index.php?rid=5643488&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5796 In the title coordination polymer, {[Cd2(C10H9O5)2(C10H8N2)2(C3H7NO)2(H2O)2](NO3)2}n, the 3-(4-carboxyphenoxy)propionate monoanion O,O′-chelates to a CdII cation through the aliphatic carboxylate end. One of these O atoms is also connected to the metal cation from an inversion-related metal atom. The five O atoms bonded to the metal centre form a pentagon, above and below which are located the N atoms of the 4,4′-bipyridine molecules. The polycationic ribbon propagates along the b axis of the unit cell. The (aromatic) carboxyl end of the monoanion connects adjacent ribbons into a layer motif in the (102) plane. The nitrate ions are hydrogen bonded to the layer. The geometry of the CdII atom is a trans-N2O5Cd pentagonal bipyramid. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643488 Tue, 31 Jan 2012 05:00:00 +0100 5643488 http://www.medworm.com/index.php?rid=5643487&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fxu5443 The asymmetric unit of the title cocrystal, [Sn(CH3)(C6H5)Cl2(H2O)2]·C10H20O5, contains two independent formula units. The organotin molecules exhibit a six-coordinate metal atom and are linked to the crown ether molecules by water–crown ether O—H...O hydrogen bonds into a linear chain running along [101]. Each coordinated water molecule forms a pair of hydrogen bonds to the same crown ether; for the crown ether molecules, only four of the five O atoms are engaged in hydrogen-bonding interactions. The metal ions show a distorted trans-C2SnCl2O2 octahedral coordination geometry [C—Sn—C = 175.3 (1) and 178.9 (1)°]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643487 Tue, 31 Jan 2012 05:00:00 +0100 5643487 http://www.medworm.com/index.php?rid=5643486&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ftk5052 In the title compound, {[FeII(C8H4N2)2(H2O)2][FeIIICl4]2·4CH3NO2}n, the FeII and FeIII ions are hexa- and tetracoordinated, respectively. Each unique benzene-1,4-dicarbonitrile molecule lies across a crystallographic inversion centre and bridges two FeII ions (each situated on an inversion centre), generating two-dimensional (4,4) square grid layers. The tetrachloridoferrate(III) anions and nitromethane solvent molecules lie between the square grid layers and are further link to the adjacent layers into a three-dimensional supramolecular structure through O—H...Cl and O—H...O hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643486 Tue, 31 Jan 2012 05:00:00 +0100 5643486 http://www.medworm.com/index.php?rid=5643485&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhg5166 The asymmetric unit of the title compound, {[Pb(C9H6NO)2]·0.5C3H7NO}n, comprises Pb(quinolate)2 and half a dimethylformamide molecule (which is disordered about a centre of inversion). The quinolate ligands N,O-chelate to a PbII ion and simultaneously bridge a neighbouring PbII ion to form a polymeric chain along [100] comprising Pb-linked Pb2O2 distorted rhombi. These chains pack to form a square grid, with the channels thus defined occupied by the disordered solvent molecules. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643485 Tue, 31 Jan 2012 05:00:00 +0100 5643485 http://www.medworm.com/index.php?rid=5643484&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Faa2040 In the title complex, {[Cu(SiF6)(C11H8N2O)2]·2H2O}n, the CuII atom adopts an N4F2-octahedral coordination geometry with four pyridine N atoms in the equatorial sites and two F atoms in the axial sites. The di-3-pyridylmethanone and hexafluorosilicate ligands act as bidentate ligands, linking symmetry-related CuII atoms. Water molecules form O—H...O and O—H...F hydrogen bonds with the di-3-pyridylmethanone and hexafluorosilicate ligands. The Cu2+ and SiF62− ions are each located on a twofold axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643484 Tue, 31 Jan 2012 05:00:00 +0100 5643484 http://www.medworm.com/index.php?rid=5643483&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpk2385 In the title compound, [Sn(C20H19N2O3)Cl3], the SnIV ion is surrounded by a tridentate monoanionic Schiff base and by three meridional chloride ions in a six-coordinated distorted octahedral geometry. The Sn—Cl bond [2.366 (2) Å] trans to nitrogen is shorter than the others [2.438 (2) and 2.414 (2) Å]. The N—Sn—N angle [76.19 (11)°] is smaller than the O—Sn—N angle [87.89 (10)°] in the Schiff base ligand. No classical intermolecular hydrogen-bonding interactions are observed. The crystal packing exhibits π–π stacking interactions, with a distance of 3.595 (2) Å between the centroids of the phenolate ring and the benzene ring of the quinoline group of inversion-related molecules. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643483 Tue, 31 Jan 2012 05:00:00 +0100 5643483 http://www.medworm.com/index.php?rid=5643482&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ffj2504 The title compound, (sodium magnesium) [magnesium iron(III) silicon] disilicate, (Na0.97Mg0.03)(Mg0.43Fe0.173+Si0.40)Si2O6, is isotypic with ordered P2/n omphacite. Its structure is characterized by single chains of corner-sharing SiO4 tetrahedra, extending along the c axis, which are crosslinked by bands of edge-sharing octahedra (site symmetry 2), statistically occupied by (Mg2+ + Fe3+ + Si4+). Between the bands built up of the octahedra are two non-equivalent highly distorted six-coordinated sites (site symmetry 2), statistically occupied by (Na + Mg). In contrast to omphacites, the great differences in size and charge between Mg2+ and Si4+ result in complete, rather than partial, ordering of Mg and Si into two distinct octahedral sites, whereas Fe3+ is disordered between the two sites.... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643482 Tue, 31 Jan 2012 05:00:00 +0100 5643482 http://www.medworm.com/index.php?rid=5643481&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ffj2495 The crystal structure of the title compound, Ce[B4O6(OH)2]Cl, is built from polyborate sheets parallel to the (001) plane. These sheets stack along the [001] direction and are linked by Ce atoms exhibiting an CeO8Cl2 coordination sphere. O—H...O and O—H...Cl hydrogen bonds additionally stabilize the structural set-up. The polyborate sheet is made up of zigzag borate chains running along the [\overline{1}10] direction. These zigzag chains are interconnected by shared O-vertices, resulting in a two-dimensional layer with nine-membered rings. All B and O atoms (except for the terminal OH atoms) lie in the nearly planar sheets of polyborates, leading to their isotropic atomic displacement parameters being significantly smaller than usual. This may be attributed to the fact that the atomic ... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643481 Tue, 31 Jan 2012 05:00:00 +0100 5643481 http://www.medworm.com/index.php?rid=5643491&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fyk2040 In the title four-coordinate complex, [Ti(C2H6N)2(C31H28O4)], two symmetry-independent molecules are present in the asymmetric unit. The TiIV atom displays a distorted tetrahedral geometry, with Ti—O bond lengths ranging from 1.805 (3) to 1.830 (3) Å and O—Ti—O ligand bite angles of 100.16 (12) and 101.36 (12)°. The short Ti—N bond distances, ranging from 1.877 (4) to 1.905 (4) Å, indicate strong bonding between the TiIV atom and the dimethylamide ligands. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5643491 Thu, 26 Jan 2012 05:00:00 +0100 5643491 http://www.medworm.com/index.php?rid=5624373&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fqk2025 The title compound, C20H28O3, was isolated during our investigation into the chemical composition and pharmacological activity of Centipeda cunninghamii (DC.) A. Braun & Asch. (Asteraceae). The enantiopure compound, a diterpene with a carbon skeleton, is composed of three six- and one five-membered rings in chair, twist-boat, half-chair and envelope conformations, respectively. Each molecule makes one intra- and one intermolecular O—H...O hydrogen bond in the crystal lattice, forming hydrogen-bonded chains along [010]. The absolute configuration of the compound was assigned on the basis of optical rotation measurements. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624373 Tue, 24 Jan 2012 18:18:19 +0100 5624373 http://www.medworm.com/index.php?rid=5624372&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6599 The piperidin-4-one ring in the title compound, C26H26Cl2N2O, exists in a chair conformation with equatorial orientations of the methyl and 4-chlorophenyl groups. The C atom bonded to the oxime group is statistically planar (bond-angle sum = 360.0°) although the C—C=N bond angles are very different [117.83 (15) and 127.59 (15)°]. The dihedral angle between the chlorophenyl rings is 54.75 (4)°. In the crystal, molecules interact via van der Waals forces. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624372 Tue, 24 Jan 2012 18:18:19 +0100 5624372 http://www.medworm.com/index.php?rid=5624371&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbq2334 The central ring of the title compound, C28H32N2O3, exists in a chair conformation with an equatorial disposition of all the alkyl and aryl groups on the heterocycle. The para-anisyl groups on both sides of the secondary amino group are oriented at an angle of 54.75 (4)° with respect to each other. The oxime derivative exists as an E isomer with the methyl substitution on one of the active methylene centers of the molecule. The crystal packing features weak C—H...O interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624371 Tue, 24 Jan 2012 18:18:19 +0100 5624371 http://www.medworm.com/index.php?rid=5624370&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ffj2506 In the title compound [systematic name: (7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3,2-fg]quinoline-9-yl)methanol monohydrate], C16H18N2O·H2O, the non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar, with a maximum deviation of 0.659 (3) Å, and shows an envelope conformation. In the crystal, hydrogen bonds between the lysergol and water molecules contribute to the formation of layers parallel to (10\overline{2}). (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624370 Tue, 24 Jan 2012 18:18:19 +0100 5624370 http://www.medworm.com/index.php?rid=5624369&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5787 The asymmetric unit of the title Schiff base compound, C21H21NO, contains two crystallographicaly independent molecules. The dihedral angles between the naphthalene mean plane and the benzene ring are 29.28 (8) and 26.92.(8)° in the two molecules. An intramolecular O—H...N hydrogen bond and weak intramolecular C—H...O hydrogen bonds stabilize the structure of each independent molecule. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624369 Tue, 24 Jan 2012 18:18:19 +0100 5624369 http://www.medworm.com/index.php?rid=5624368&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5054 The title compound {systematic name: (S)-1-[(2S,4aR,8aR)-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]ethane-1,2-diol}, C20H34O2, is an ent-pimarane diterpenoid which was isolated from the stem bark of Ceriops tagal. In the asymmetric unit, there are two crystallographically independent molecules, which are conformationally almost identical. In each molecule, the two cyclohexane rings of the fused three-ring system adopt chair conformations, while the cyclohexene ring is in an envelope conformation, with the methylene C atom next to the side chain as the flap atom. In the crystal, molecules are stacked in columns along the b axis through O—H...O hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624368 Tue, 24 Jan 2012 18:18:19 +0100 5624368 http://www.medworm.com/index.php?rid=5624367&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ftk5050 The title compound, C14H11BrClNO, consists of chlorobenzene and bromobenzene units which are linked at either end of the N-methylpropionamide group. The chlorobenzene unit [maximum deviation = 0.005 (4) Å] makes a dihedral angle of 68.21 (19)° with the bromobenzene unit [maximum deviation = 0.012 (3) Å]. In the crystal, N—H...O hydrogen bonds link the molecules into chains along [010]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624367 Tue, 24 Jan 2012 18:18:19 +0100 5624367 http://www.medworm.com/index.php?rid=5624366&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpv2508 In the title molecule, C7H7NO3, the nitro group is oriented at 14.4 (3)° with respect to the plane of the benzene ring. The crystal structure is stabilized by O—H...O hydrogen bonds and further consolidated by C—H...O interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624366 Tue, 24 Jan 2012 18:18:19 +0100 5624366 http://www.medworm.com/index.php?rid=5624365&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpk2384 In the title molecular salt, C15H14ClN2OS+·C6H2N3O7−, protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N—H...O hydrogen bonds, as well as C—H...O contacts connect the components into a three-dimensional network. The seven-membered ring adopts a boat-like conformation. The least-squares plane defined by its non-H atoms encloses an angle of 38.99 (6)° with the benzene ring bonded to it. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624365 Tue, 24 Jan 2012 18:18:19 +0100 5624365 http://www.medworm.com/index.php?rid=5624364&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbg2441 The title compound, C15H16F3NO4, is an N-substituted derivative of ortho-trifluoromethylaniline featuring a twofold Michael system. The least-squares planes defined by the atoms of the phenyl ring and the atoms of the Michael system enclose an angle of 15.52 (5)°. Apart from classical intramolecular N—H...O and N—H...F hydrogen bonds, intermolecular C—H...O contacts are observed, the latter connecting the molecules into chains along [110]. The shortest intercentroid distance between two aromatic systems is 3.6875 (9) Å. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624364 Tue, 24 Jan 2012 18:18:19 +0100 5624364 http://www.medworm.com/index.php?rid=5624363&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fgk2452 In the title compound, C16H13FO4, the aromatic rings enclose an angle of 73.68 (6)°. In the crystal, C—H...O and C—H...F contacts connect the molecules into a three-dimensional network. The shortest intercentroid distance between two aromatic π-systems is 3.6679 (7) Å and is apparent between the fluorinated phenyl groups. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624363 Tue, 24 Jan 2012 18:18:19 +0100 5624363 http://www.medworm.com/index.php?rid=5624362&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fwn2465 In the title compound, C15H8Cl2F2O, the C=C double bond is in the E configuration. In the cyrstal, C—H...O hydrogen bonds connect the molecules into chains along the c axis. A π–π interaction of 3.628 (1) Å is also observed between two polyhalogenated benzene rings. The dichlorosubstituted ring exhibits partial disorder over two sets of sites, with site-occupancy factors of 0.573 (3) and 0.427 (3). (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624362 Tue, 24 Jan 2012 18:18:19 +0100 5624362 http://www.medworm.com/index.php?rid=5624361&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Ffk2050 In the title compound, C7H6N2O4, an intramolecular N—H...O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds generate R22(8) loops. Intermolecular N—H...O and C—H...O hydrogen bonds then link the dimers, generating R33(16)R21(6) motifs. The whole molecule is essentially planar, with the greatest deviation from the mean plane being 0.065 (2) Å. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624361 Tue, 24 Jan 2012 18:18:19 +0100 5624361 http://www.medworm.com/index.php?rid=5624360&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6610 The title compound, C23H30O9, has an approximate T-shape with the tert-butyl ester groups lying either side of the benzene ring. The acetyl group is almost perpendicular to the benzene ring to which it is connected [C—C—O—C torsion angle = −106.7 (3)°]. The conformation about the C=C double bond [1.331 (4) Å] is E. Linear supramolecular chains along the a axis mediated by hydroxy–carbonyl O—H...O hydrogen bonds feature in the crystal packing. The same H atom is also involved in an intramolecular O—H...O interaction. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624360 Tue, 24 Jan 2012 18:18:19 +0100 5624360 http://www.medworm.com/index.php?rid=5624359&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fgk2451 In the crystal structure of title compound, C9H10N2OS, there are two symmetry-independent molecules, each having an intramolecular N—H...O hydrogen bond generating an S(6) ring motif. The benzene rings and the virtually planar acetylthoiurea fragments [r.m.s. deviations = 0.0045 and 0.0341 Å] are oriented at dihedral angles of 50.71 (6) and 62.79 (6)° in the two molecules. In the crystal, N—H...S and N—H...O hydrogen bonds link molecules via cyclic R22(8) and R22(12) motifs into a one-dimensional polymeric network extending along [101]. The intra- and intermolecular N—H...O interactions are part of a three-center hydrogen bond. A C—H...S interaction also occurs. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624359 Tue, 24 Jan 2012 18:18:19 +0100 5624359 http://www.medworm.com/index.php?rid=5624358&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fld2045 In the title compound, C10H11NO3S, the benzisothiazole ring system is almost planar [maximum deviation = 0.030 (1) Å for the S atom]. The isopropoxy group is almost in the plane of the benzisothiazole ring system [N—C—O—C = 4.5 (2)°] with one of its methyl groups in an antiperiplanar orientation relative to the benzisothiazole ring system [C—C—O—C = −162.0 (2)°]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624358 Tue, 24 Jan 2012 18:18:19 +0100 5624358 http://www.medworm.com/index.php?rid=5624357&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fkp2383 The cyclohexene ring in the title compound, C15H18INO2, adopts a sofa conformation. The dihedral angle between the cyclohexene (through all ring atoms) and benzene rings is 63.3 (1)°. The molecular conformation features an N—H...I short contact and the crystal packing features C—H...O hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624357 Tue, 24 Jan 2012 18:18:19 +0100 5624357 http://www.medworm.com/index.php?rid=5624356&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fzj2051 The title compound, [Li2(SO4)(C3H7NO2)(H2O)]n, is a coordination polymer in which the β-alanine residues remain in the zwitterionic form. The crystal structure consists of corrugated sheets of [LiO4] and [SO4] tetrahedra parallel to (010) with the β-alanine molecules located between the sheets. The two independent Li+ cations are four-coordinated by O atoms in a distorted tetrahedral geometry. The crystal structure is formed by stacking of alternate organic and inorganic layers along the a axis. The crystal structure is further stabilized by N—H...O hydrogen bonds. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624356 Tue, 24 Jan 2012 18:18:19 +0100 5624356 http://www.medworm.com/index.php?rid=5624355&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fzl2444 The title compound, [Co(C4H7N2O2)2Cl(C8H9NO2)]·CHCl3, was synthesized as a model complex of vitamin B12. The CoIII cation displays an approximately octahedral coordination environment, being displaced by 0.0240 (15) Å from the mean plane of the four N atoms of the equatorial plane. The O—H distances in the dimethylglyoximate hydroxy groups are 0.89 (6) and 1.14 (6) Å; such long O—H bonds are very common in cobaloxime derivatives. Weak classical O—H...N and non-classical C—H...Cl hydrogen-bonding interactions further consolidate the crystal packing. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624355 Tue, 24 Jan 2012 18:18:19 +0100 5624355 http://www.medworm.com/index.php?rid=5624354&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fvm2152 The title mononuclear complex, [Zn(C11H7N6)2(H2O)2], is composed of one ZnII ion, two deprotonated ppt ligands [Hppt = 5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole] and two coordinating water molecules. The asymmetric unit consists of one half-molecule that is completed by application of a centre of symmetry. The ZnII atom is six-coordinated in an octahedral environment, surrounded by two O atoms in the axial positions and four N atoms in the equatorial plane. Adjacent mononuclear units are further linked via O—H...N hydrogen-bonding interactions, forming a two-dimensional network along (100). (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624354 Tue, 24 Jan 2012 18:18:19 +0100 5624354 http://www.medworm.com/index.php?rid=5624353&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fcv5234 The asymmetric unit of the title compound, [Zn(NCS)(C12H7ClN2)2][Zn(NCS)3(C12H7ClN2)], contains two cations and two anions. In the cations, the ZnII ions have distorted trigonal–bipyramidal environments formed by four N atoms from two 2-chloro-1,10-phenanthroline (cphen) ligands and one N atom from a thiocyanate ligand. The ZnII atoms in the complex anions also have distorted trigonal–bipyramidal environments, formed by two N atoms from a cphen ligand and three N atoms from three thiocyanato ligands. The crystal packing exhibits π–π interactions between the rings of the cphen ligands [shortest centroid–centroid distance = 3.586 (5) Å] and short intermolecular S...Cl [3.395 (5) Å] and S...S [3.440 (4) Å] contacts. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5624353 Tue, 24 Jan 2012 18:18:18 +0100 5624353 http://www.medworm.com/index.php?rid=5616683&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpv2505 The title compound, C9H11NO2, was obtained as an unexpected product in an attempt to synthesize a triazene ligand. The title molecule is almost planar, with the formamide and ethoxy groups oriented at 2.7 (3) and 12.9 (2)°, respectively, with respect to the mean plane of the benzene ring. In the crystal, molecules are linked by intermolecular N—H...O hydrogen bonds, forming a chain along the a axis. Weak C—H...π interactions with an H...π distance of 2.78 Å reinforce the crystal packing, resulting in a three-dimensional network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616683 Sat, 21 Jan 2012 05:00:00 +0100 5616683 http://www.medworm.com/index.php?rid=5616682&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpv2503 In the crystal structure of the title compound, C6H7N·CH4N2O, the 2-methylpyridine and urea molecules are linked via N—H...O and N—H...N hydrogen bonds, forming ribbons extending along the a axis. The dihedral angle between the 2-methylpyridine and urea mean planes is 89.09 (9)°. The methyl group shows rotational disorder wherein the H atoms are located over two sets of sites with equal occupancies. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616682 Sat, 21 Jan 2012 05:00:00 +0100 5616682 http://www.medworm.com/index.php?rid=5616681&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fis5053 In the title compound, C4H6N2OS2, the dihedral angle between the five-membered heterocyclic ring and the plane of the ethoxy group is 4.9 (2)°. The 1,3,4-thiadiazole-2-thione unit is planar, with an r.m.s. deviation of 0.011 Å from the corresponding squares plane defined by the seven constituent atoms. In the crystal, pairs of N—H...S hydrogen bonds link the molecules into inversion dimers. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616681 Sat, 21 Jan 2012 05:00:00 +0100 5616681 http://www.medworm.com/index.php?rid=5616680&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpk2383 In the title molecule, C19H17N3O3S, the heterocyclic thiazine ring adopts a half-chair conformation with the S and N atoms displaced by 0.530 (5) and 0.229 (6) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 3.8 (3)° with respect to the benzene ring, which lies almost perendicular to the pyrazole ring, with a dihedral between the two planes of 89.22 (11)°. Weak intermolecular C—H...O hydrogen-bonding interactions are present. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616680 Sat, 21 Jan 2012 05:00:00 +0100 5616680 http://www.medworm.com/index.php?rid=5616679&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fkp2380 In the title compound, C21H19ClO3, the two cyclohexenone rings adopt half-chair conformations, whereas the pyran ring adopts a boat conformation. The 4-chlorophenyl ring is almost perpendicular to the plane through the four C atoms of the pyran ring [dihedral angle = 87.97 (6)°]. In the crystal, weak C—H...O hydrogen bonds link the molecules into a chain parallel to the a-axis. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616679 Sat, 21 Jan 2012 05:00:00 +0100 5616679 http://www.medworm.com/index.php?rid=5616678&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fsu2365 The title compound, C17H18N2O4, crystallizes with two independent molecules in the asymmetric unit. The two benzene rings in each molecule make dihedral angles of 7.6 (3) and 3.9 (3)°. Intramolecular O—H...N and O—H...O hydrogen bonds are present in each molecule. In the crystal, N—H...O hydrogen bonds link the molecules into chains propagating in [010]. The are also a number of C—H...O and π–π interactions present [centroid–centroid distances = 3.874 (4) and 3.904 (3) Å], that result in the formation of a three-dimensional network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616678 Sat, 21 Jan 2012 05:00:00 +0100 5616678 http://www.medworm.com/index.php?rid=5616677&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5738 The title compoud, C19H18BrNO5, was synthesized by an organocatalytic reaction. The aymmetric unit contains two independent molecules, in each of which the carbon between the two carbonyl groups adopts an R configuration, while the adjacent C atom has an S configuration. The dihedral angle between the two benzene rings is different in the two molecules [11.64 (3) and 58.96 (4)°]. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616677 Sat, 21 Jan 2012 05:00:00 +0100 5616677 http://www.medworm.com/index.php?rid=5616676&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbx2397 The title compound, C18H20Br2N2O2, the heterocyclic ring adopts a chair conformation. The benzene rings make dihedral angles of 86.84 (10) and 60.73 (10)° with the mean plane of the heterocyclic ring. The dihedral angle between the two benzene rings is 79.77 (10)°. The molecular structure is stabilized by two intramolecular hydrogen bonds between the phenolic hydroxy groups and N atoms with graph-set motif S(6). The crystal structure is stabilized by weak C—H...π interactions. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616676 Sat, 21 Jan 2012 05:00:00 +0100 5616676 http://www.medworm.com/index.php?rid=5616675&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fnk2128 The asymmetric unit of the title compound, C19H11F3N2O2, contains two crystallographically unique molecules which differ in the rotation of a phenyl ring and a –CF3 substituent. The dihedral angles involving the pyrrole ring and the attached phenyl ring are 62.82 (8) and 71.54 (7)° in the two molecules. The difference in the rotation of the CF3 groups with respect to the pyrrolo rings to which they are attached is 23.5(1)°. For one molecule, there is a close contact between an H atom and the centroid of the phenyl ring of an adjacent molecule (2.572 Å). A similar contact is lacking in the second molecule. In the crystal, N—H...O interactions connect adjacent molecules into a chain normal to (01\overline{1}). Crystallographically unique molecules alternate along the hydrogen-bo... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616675 Sat, 21 Jan 2012 05:00:00 +0100 5616675 http://www.medworm.com/index.php?rid=5616674&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6600 The title compound, C31H44O5, was synthesized from isosteviol (systematic name: ent-16-ketobeyeran-19-oic acid). In the molecule, the three six-membered rings adopt chair conformations and the stereochemistry of the A/B and B/C ring junctions are trans. The five-membered ring D adopts an envelope conformation with the methylene C atom as the flap. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616674 Sat, 21 Jan 2012 05:00:00 +0100 5616674 http://www.medworm.com/index.php?rid=5616673&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fpv2497 The asymmetric unit of the title co-crystalline 1:2 adduct, C12H12N2O2·2C6H3N3O6, contains two independent molecules of bis(4-aminophenyl) sulfone (the drug Dapsone) and four molecules of 1,3,5-trinitrobenzene and is extended into a two-dimensional hydrogen-bonded network structure through amino N—H...O hydrogen-bonding associations with nitro O-atom acceptors. In the two independent Dapsone molecules, the inter-ring dihedral anges are 69.6 (3) and 63.63 (9)°. Aromatic π–π interactions are also found between one of the Dapsone aromatic rings and a trinitrobenzene ring [minimum ring centroid separation = 3.596 (3) Å]. A 4-aminophenyl ring moiety of one of the Dapsone molecules and two nitro groups of a trinitrobenzene are disordered in a 50:50 ratio. (Source: Acta Crystallo... Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616673 Sat, 21 Jan 2012 05:00:00 +0100 5616673 http://www.medworm.com/index.php?rid=5616672&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fds2156 In the title compound, C11H10BrNO2, the dihedral angle between the benzene and cyclopropane ring planes is 49.4 (3)°. The C—C—N—O torsion angle is −175.1 (3)°, which indicates that the C=N double bond is in the E configuration. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616672 Sat, 21 Jan 2012 05:00:00 +0100 5616672 http://www.medworm.com/index.php?rid=5616671&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5789 The dihedral angle between the two phenyl rings in the title compound, C15H17NO, is 52.9 (1)°. In the crystal, the molecules are connected by O—H...N hydrogen bonds into centrosymmetric dimers. The amino H atom is not involved in hydrogen bonding. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616671 Sat, 21 Jan 2012 05:00:00 +0100 5616671 http://www.medworm.com/index.php?rid=5616670&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fbt5788 In the title compound, C14H15NO, the torsion angle about the two Csp3 atoms adopts a partially eclipsed conformation [−61.5 (1)°]. The dihedral angle between the two rings is 48.1 (1)°. In the crystal, the molecules are connected by O—H...N and N—H...O hydrogen bonds into zigzag chains running along [010]. One of the amino H atoms is not involved in hydrogen bonding. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616670 Sat, 21 Jan 2012 05:00:00 +0100 5616670 http://www.medworm.com/index.php?rid=5616669&cid=s_37343_59_f&fid=37343&url=http%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fhb6605 In the title compound, C12H12N3+·PF6−, the hexafluorophosphate anion is disordered over two orientations with refined site occupancies of 0.8071 (17) and 0.1929 (17). The dihedral angle between the imidazole and benzene rings in the cation is 71.26 (7)°. In the crystal, the cations and anions are linked by C—H...F and C—H...N hydrogen bonds into a three-dimensional network. (Source: Acta Crystallographica Section E) Acta Crystallographica Section E journals http://www.medworm.com/rss/comments.php?id=5616669 Sat, 21 Jan 2012 05:00:00 +0100 5616669