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World Energy Council sets out a radically different vision for the future of transportEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
The World Energy Council will tomorrow outline two distinct visions of the future of the global transport sector to 2050, highlighting the impact that policies could have on the future of the transport sector. (Source: RSC News)
Source: RSC News - February 3, 2012 Category: Chemistry Source Type: news

RSC President David Phillips on today's announcement by AstraZenecaEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Professor Phillips describes the implications of job losses at AstraZeneca (Source: RSC News)
Source: RSC News - February 3, 2012 Category: Chemistry Source Type: news

9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate monohydrateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)°...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Trzybiński, D.Ożóg, A.Krzymiński, K.Błażejowski, J. Tags: organic compounds Source Type: research

(E)-N-(1-Benzothiophen-3-ylmethylidene)-2,6-dimethylanilineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Kahveci Yağcı, N.Dege, N.Gümüş, S.Ağar, E.Soylu, M.S. Tags: organic compounds Source Type: research

4-Hydroxy-2-methyl-1,1-dioxo-2H-1λ6,2- benzothiazine-3-carboxylic acid hemihydrateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Aman, F.Siddiqui, W.A.Ashraf, A.Tahir, M.N. Tags: organic compounds Source Type: research

3,3′-Dibenzoyl-1,1′-dibenzyl-1,1′-(ethane-1,2-diyl)dithioureaEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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 joine...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Okuniewski, A.Chojnacki, J.Becker, B. Tags: organic compounds Source Type: research

2,2′-{[4,6-Bis(octylamino)-1,3,5-triazin-2-yl]azanediyl}diethanolEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Sun, H.-H.Hu, Z.-Y.Cao, D.-L. Tags: organic compounds Source Type: research

(2E)-1-(2,4-Dichlorophenyl)-3-[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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 bet...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Isloor, A.M.Malladi, S.Gerber, T.Brecht, B. vanBetz, R. Tags: organic compounds Source Type: research

(1H-Benzimidazol-1-yl)methanolEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Rivera, A.Maldonado, M.Ríos-Motta, J.Fejfarová, K.Dušek, M. Tags: organic compounds Source Type: research

1,1′-(Phenylmethylene)dinaphthalen-2-olEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Zheng, W.-N. Tags: organic compounds Source Type: research

5,6-Dimethyl-4-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-amineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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 i...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Abdel-Aziz, H.A.Al-Rashood, K.A.Ghabbour, H.A.Chantrapromma, S.Fun, H.-K. Tags: organic compounds Source Type: research

ErgotaminineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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 cha...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Merkel, S.Köppen, R.Koch, M.Emmerling, F.Nehls, I. Tags: organic compounds Source Type: research

1-(2-Methoxyphenyl)-2-{[2-(2-methoxyphenyl)hydrazinylidene](nitro)methyl}diazeneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Eschwege, K.G. vonMuller, F.Hill, T.N. Tags: organic compounds Source Type: research

Methyl (E)-2-({2-[(E)-(hydroxyimino)methyl]phenoxy}methyl)-3-phenylacrylateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Suresh, G.Sabari, V.Srinivasan, J.Mannickam, B.Aravindhan, S. Tags: organic compounds Source Type: research

(Z)-N-{(E)-10-[(2,6-Diisopropylphenyl)imino]-9,10-dihydrophenanthren-9-ylidene}-2,6-dimethylanilineEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Li, D.Yu, H.Yu, T.Liang, H.Liu, T. Tags: organic compounds Source Type: research

Dimethyl 6-acetyl-2-methyl-1,2-dihydroquinoline-2,4-dicarboxylateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Gültekin, Z.Bolte, M.Hökelek, T. Tags: organic compounds Source Type: research

(E)-1-{4-[Bis(4-bromophenyl)methyl]piperazin-1-yl}-3-(4-methylphenyl)prop-2-en-1-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Zhong, Y.Zhang, X.P.Wu, B. Tags: organic compounds Source Type: research

(E)-1-{4-[Bis(4-bromophenyl)methyl]piperazin-1-yl}-3-(4-ethoxyphenyl)prop-2-en-1-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Zhong, Y.Zhang, X.P.Wu, B. Tags: organic compounds Source Type: research

(E)-N′-(2-Hydroxy-3,5-diiodobenzylidene)-3-methylbenzohydrazideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Tang, C.-B. Tags: organic compounds Source Type: research

(E)-3-Methyl-N′-(4-nitrobenzylidene)benzohydrazide methanol monosolvateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Tang, C.-B. Tags: organic compounds Source Type: research

4,5-Diphenoxybenzene-1,2-dicarbonitrileEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Foo, C.C.Tan, A.L.Wimmer, F.L.Mirza, A.H.Young, D.J.Ng, S.W.Tiekink, E.R.T. Tags: organic compounds Source Type: research

Tramadolium picrateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Siddaraju, B.P.Dutkiewicz, G.Yathirajan, H.S.Kubicki, M. Tags: organic compounds Source Type: research

3,6-Bis(4-chlorophenyl)-N1,N4-bis(1-phenylethyl)-1,2,4,5-tetrazine-1,4-dicarboxamideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Sun, N.-B.Ni, J.-B.Rao, G.-W. Tags: organic compounds Source Type: research

4,4′-Bipyridine–2-methoxybenzoic acid (1/2)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Qian, X.-Y.Liu, F.-Z. Tags: organic compounds Source Type: research

(E)-2-({2-[(E)-(Hydroxyimino)methyl]phenoxy}methyl)-3-phenylacrylonitrileEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Govindan, S.Vijayakumar, S.Jayakumar, S.Mannickam, B.Sanmargam, A. Tags: organic compounds Source Type: research

3-Methoxy-3-oxopropanaminium chlorideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Gruber, T.Schofield, C.J.Thompson, A.L. Tags: organic compounds Source Type: research

Methyl 6-amino-6-oxohexanoateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Gruber, T.Schofield, C.J.Thompson, A.L. Tags: organic compounds Source Type: research

N′-[3-(Hydroxyimino)butan-2-ylidene]-4-methylbenzene-1-sulfonohydrazideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Bulhosa, M.C.S.Gervini, V.C.Bresolin, L.Locatelli, A.Oliveira, A.B. de Tags: organic compounds Source Type: research

NilutamideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Trasi, N.S.Fanwick, P.E.Taylor, L.S. Tags: organic compounds Source Type: research

9α-Hydroxy-12-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Moumou, M.Benharref, A.Daran, J.-C.Mellouki, F.Berraho, M. Tags: organic compounds Source Type: research

Triclinic polymorph of bis(triphenylsilyl) oxide toluene disolvateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Purdy, A.P.Smoot, E.Butcher, R.J.Kerr, A. Tags: organic compounds Source Type: research

(1S,2S,6R,7aR)-2-Benzyl-1,6-dihydroxyhexahydropyrrolizin-3-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Oliveira, F.L.Freire, K.R.L.Aparicio, R.Coelho, F. Tags: organic compounds Source Type: research

(1S,2R,6R,7aS)-1,2,6-Trihydroxyhexahydro-1H-pyrrolizin-3-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Oliveira, F.L.Freire, K.R.L.Aparicio, R.Coelho, F. Tags: organic compounds Source Type: research

Ethyl 2-amino-4,6-bis(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Jasinski, J.P.Golen, J.A.Samshuddin, S.Narayana, B.Yathirajan, H.S. Tags: organic compounds Source Type: research

3-(4-Bromophenylsulfinyl)-2,5-dimethyl-1-benzofuranEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Choi, H.D.Seo, P.J.Lee, U. Tags: organic compounds Source Type: research

2-[3,5-Dioxo-4-(pyridin-3-yl)piperazin-1-yl]acetic acidEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Mosslemin, M.H. Tags: organic compounds Source Type: research

Methyl N-[({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino})[(methoxycarbonyl)imino]methyl]carbamateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Fun, H.-K.Hemamalini, M.Divya, K.Narayana, B.Sarojini, B.K. Tags: organic compounds Source Type: research

2-(Biphenyl-4-yl)propan-2-olEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Modau, E.Liles, D.C.Rooyen, P.H. van Tags: organic compounds Source Type: research

(1R*,2S*,4S*,5R*)-Cyclohexane-1,2:4,5-tetracarboxylic dianhydrideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Uchida, A.Hasegawa, M.Takezawa, E.Yamaguchi, S.Ishikawa, A.Kagayama, T. Tags: organic compounds Source Type: research

(E)-2-{[(2-(Trifluoromethyl)phenyl]iminomethyl}phenolEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Odabaşoğlu, H.Y.Büyükgüngör, O.Avinç, O.O.Odabaşoğlu, M. Tags: organic compounds Source Type: research

Dibenzylazanium chlorideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Selvakumaran, N.Karvembu, R.Ng, S.W.Tiekink, E.R.T. Tags: organic compounds Source Type: research

1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]-3-[2-(trifluoromethyl)phenyl]propan-1-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Naveed Umar, M.Shoaib, M.Ng, S.W. Tags: organic compounds Source Type: research

2-Benzyl-3-phenyl-1-(pyridin-2-yl)propan-1-oneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Naveed Umar, M.Shoaib, M.Ng, S.W. Tags: organic compounds Source Type: research

4-Chlorophenyl 2-oxo-2H-chromene-3-carboxylateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Guo, X.-Q.Yan, J.Gan, Y.Song, Q.Gou, X.-J. Tags: organic compounds Source Type: research

3,3′-[1,2-Phenylenebis(methylene)]bis(1-ethylbenzimidazolium) dibromideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Haque, R.A.Iqbal, M.A.Budagumpi, S.Hemamalini, M.Fun, H.-K. Tags: organic compounds Source Type: research

N-(4-Methylbenzoyl)-2-nitrobenzenesulfonamideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Suchetan, P.A.Foro, S.Gowda, B.T. Tags: organic compounds Source Type: research

tert-Butyl 2-(1H-benzimidazol-1-yl)acetateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Nl-Mohammed, N.Alias, Y.Abdullah, Z.Khaledi, H. Tags: organic compounds Source Type: research

(E)-2-({2-[(E)-(Hydroxyimino)methyl]phenoxy}methyl)-3-p-tolylacrylonitrileEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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)
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Suresh, G.Sabari, V.Srinivasan, J.Mannickam, B.Aravindhan, S. Tags: organic compounds Source Type: research

Di-tert-butyl (2R,3R)-2-{[(2E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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 pac...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Hixson, J.L.Taylor, D.K.Ng, S.W.Tiekink, E.R.T. Tags: organic compounds Source Type: research

2-(4-Methoxybenzylidene)-2H-1,3-benzodithiole 1,1,3,3-tetraoxideEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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 Cryst...
Source: Acta Crystallographica Section E - February 3, 2012 Category: Chemistry Authors: Asahara, H.Mayer, P.Mayr, H. Tags: organic compounds Source Type: research