Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1Z,3E)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate
The asymmetric unit of the title compound, C25H18N6 · H2O, comproses two molecules (I and II), together with a water molecule. The terminal phenyl groups attached to the methyl groups of the molecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the molecules are connected by N — H...N, C — H...N, O — H...N and N — H...O hydrogen bonds with each other directly and through water molecules, forming layers parallel to the (001) plane. C — H... π interactions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H.....
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Mamedov, İ .G. Khrustalev, V.N. Akkurt, M. Kerimli, F.S. Bhattarai, A. Khalilov, A.N. Naghiyev, F.N. Tags: crystal structure hydrogen bonds pyridine ring — H... π interactions Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 4-{(1E)-1-[(carbamothioylamino)imino]ethyl}phenyl propanoate
The title compound, C12H15N3O2S, adopts an E configuration with respect to the C=N bond. The propionate group adopts an antiperiplanar (ap) conformation. There are short intramolecular N — H...N and C — H...O contacts, forming S(5) and S(6) ring motifs, respectively. In the crystal, molecules are connected into ribbons extending parallel to [010] by pairs of N — H...S interactions, forming rings with R22(8) graph-set motifs, and by pairs of C — H...S interactions, where rings with the graph-set motif R21(7) are observed. The O atom of the carbonyl group is disordered over two positions, with a refined occupancy rat...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Madhan, S. NizamMohideen, M. Viswanathan, V. Karthik Ananth, M. Narasimhan, S. Tags: crystal structure thiosemicarbazone propionate hydrogen bonding Hirshfeld surface analysis two-dimensional fingerprint research communications Source Type: research
Structure of the five-coordinate CoII complex (1H-imidazole){tris[(1-benzyltriazol-4-yl- κ N3)methyl]amine- κ N}cobalt(II) bis(tetrafluoroborate)
The title compound, [Co(C3H4N2)(C30H30N10)](BF4)2, is a five-coordinate CoII complex based on the neutral ligands tris[(1-benzyltriazol-4-yl)methyl]amine (tbta) and imidazole. It exhibits a distorted trigonal bipyramidal geometry in which the equatorial positions are occupied by the three N-atom donors from the triazole rings of the tripodal tbta ligand. The apical amine N-atom donor of tbta and the N-atom donor of the imidazole ligand occupy the axial positions of the coordination sphere. Two tetrafluoroborate anions provide charge balance in the crystal. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Batra, V. Reed, G.C. Tierney, D.L. Tags: cobalt(II) five-coordinate tbta imidazole crystal structure research communications Source Type: research
Synthesis, crystal structure and thermal properties of the dinuclear complex bis( μ -4-methylpyridine N-oxide- κ 2O:O)bis[(methanol- κ O)(4-methylpyridine N-oxide- κ O)bis(thiocyanato- κ N)cobalt(II)]
Reaction of Co(NCS)2 with 4-methylpyridine N-oxide in methanol leads to the formation of crystals of the title compound, [Co2(NCS)4(C6H7NO)4(CH4O)2] or Co2(NCS)4(4-methylpyridine N-oxide)4(methanol)2. The asymmetric unit consist of one CoII cation, two thiocyanate anions, two 4-methylpyridine N-oxide coligands and one methanol molecule in general positions. The H atoms of one of the methyl groups are disordered and were refined using a split model. The CoII cations octahedrally coordinate two terminal N-bonded thiocyanate anions, three 4-methylpyridine N-oxide coligands and one methanol molecule. Each two CoII cations are ...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: synthesis crystal structure thermal properties cobalt thiocyanate coordination compound 4-methylpyridine N-oxide research communications Source Type: research
Crystal structures of trichlorido(4-methylpiperidine)gold(III) and two polymorphs of tribromido(4-methylpiperidine)gold(III)
Trichlorido(4-methylpiperidine)gold(III), [AuCl3(C6H13N)], 1, crystallizes in Pbca with Z = 8. Tribromido(4-methylpiperidine)gold(III), [AuBr3(C6H13N)], 2, crystallizes as two polymorphs, 2a in Pnma with Z = 4 (imposed mirror symmetry) and 2b, which is isotypic to 1. The Au — N bonds trans to Cl are somewhat shorter than those trans to Br, and the Au — Cl bonds trans to N are longer than those cis to N, whereas the Au — Br bonds trans to N are slightly shorter than the cis bonds. The methyl and AuX3 groups (X = halogen) occupy equatorial positions at the six-membered ring. The packing of all three structures involves...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: D ö ring, C. Jones, P.G. Tags: crystal structure gold methylpiperidine hydrogen bonds polymorph research communications Source Type: research
Bis[tris(diisobutyldithiocarbamato)- μ 3-sulfido-tri- μ 2-disulfido-trimolybdenum(IV)] sulfide tetrahydrofuran monosolvate
The title compound, [Mo3(C9H18NS2)3(S2)3S]2S, crystallizes on a general position in the monoclinic space group P21/n (No. 14). The cationic [Mo3S7(S2CNiBu2)3]+ fragments are joined by a monosulfide dianion that forms close S...S contacts to each of the disulfide ligands on the side of the Mo3 plane opposite the μ 32 − ligand. The two Mo3 planes are inclined at an angle of 40.637 (15) ° , which gives the assembly an open clamshell-like appearance. One μ 6-S2 − ...S22 − contact, at 2.4849 (14) Å , is appreciably shorter than the remaining five, which are in the range 2.7252 (13) – 2.8077 (14) ...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Fraker, A. Donahue, J.P. McSkimming, A. Tags: molybdenum sulfide cluster dithiocarbamate ligand μ 6-sulfide ligand crystal structure research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (1H-imidazole- κ N3)[4-methyl-2-({[2-oxido-5-(2-phenyldiazen-1-yl)phenyl]methylidene}amino)pentanoate- κ 3O,N,O ′ ]copper(II)
The title copper(II) complex, [Cu(C18H19N3O3)(C3H4N2)], consists of a tridentate ligand synthesized from l-leucine and azobenzene-salicylaldehyde. One imidazole molecule is additionally coordinated to the copper(II) ion in the equatorial plane. The crystal structure features N — H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions to the packing are from H...H (52.0%) and C...H/H...C (17.9%) contacts. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 11, 2024 Category: Chemistry Authors: Kaneda, A. Suzuki, S. Nakane, D. Kashiwagi, Y. Akitsu, T. Tags: Schiff base ligand copper(II) complex amino acid Azobenzene Hirshfeld analysis crystal structure research communications Source Type: research
Synthesis, crystal structure and properties of the trigonal – bipyramidal complex tris(2-methylpyridine N-oxide- κ O)bis(thiocyanato- κ N)cobalt(II)
Reaction of Co(NCS)2 with 2-methylpyridine N-oxide in a 1:3 ratio in n-butanol leads to the formation of crystals of tris(2-methylpyridine N-oxide- κ O)bis(thiocyanato- κ N)cobalt(II), [Co(NCS)2(C6H7NO)3]. The asymmetric unit of the title compound consists of one CoII cation two thiocyanate anions and three crystallographically independent 2-methylpyridine N-oxide coligands in general positions. The CoII cations are trigonal – bipyramidally coordinated by two terminal N-bonding thiocyanate anions in the trans-positions and three 2-methylpyridine N-oxide coligands into discrete complexes. These complexes are linked by i...
Source: Acta Crystallographica Section E - April 11, 2024 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: synthesis crystal structure discrete complex trigonal – bipyramidal coordination thermal properties cobalt thiocyanate 2-methylpyridine N-oxide research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 5-hydroxypentanehydrazide
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1). The aliphatic compound can react both via the hydroxyl and hydrazide moieties forming derivatives, which can inhibit Mycobacterium tuberculosis catalase-peroxidase (KatG) and consequently causes death of the pathogen. In this work, the hydrazide was obtained via a reaction of a lactone with hydrazine hydrate. The colourless prisma...
Source: Acta Crystallographica Section E - April 9, 2024 Category: Chemistry Authors: Justen, G.A. Carneiro Neto, J.S. Sousa Santana, F. Leiriane Batistel Ribas, M. Gomes da Silva de Paula, F. Dario, P.P. Gon ç alves Montes D'Oca, M. Tags: hydrazide lactone medicinal chemistry crystal structure 5-hydroxypentanehydrazide research communications Source Type: research
Synthesis, crystal structure and Hirshfeld analysis of N-ethyl-2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}hydrazinecarbothioamide
The title compound (C14H23N3S, common name: cis-jasmone 4-ethylthiosemicarbazone) was synthesized by the equimolar reaction of cis-jasmone and 4-ethylthiosemicarbazide in ethanol facilitated by acid catalysis. There is one crystallographically independent molecule in the asymmetric unit, which shows disorder of the terminal ethyl group of the jasmone carbon chain [site-occupancy ratio = 0.911 (5):0.089 (5)]. The thiosemicarbazone entity [N — N — C(=S) — N] is approximately planar, with the maximum deviation of the mean plane through the N/N/C/S/N atoms being 0.0331 (8) Å , while the maximum deviation...
Source: Acta Crystallographica Section E - April 9, 2024 Category: Chemistry Authors: Oliveira, A.B. de Beck, J. Daniels, J. Tags: thiosemicarbazone jasmone jasmone 4-ethylthiosemicarbazone H-bonded ribbon crystal structure Hirshfeld analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of dimethyl 4 ′ -bromo-3-oxo-5-(thiophen-2-yl)-3,4,5,6-tetrahydro-[1,1 ′ -biphenyl]-2,4-dicarboxylate
In the title compound, C20H17BrO5S, molecules are connected by intermolecular C — H...S hydrogen bonds with R22(10) ring motifs, forming ribbons along the b-axis direction. C — H... π interactions consolidate the ribbon structure while van der Waals forces between the ribbons ensure the cohesion of the crystal structure. According to a Hirshfeld surface analysis, H...H (40.5%), O...H/H...O (27.0%), C...H/H...C (13.9%) and Br...H/H...Br (11.7%) interactions are the most significant contributors to the crystal packing. The thiophene ring and its adjacent dicarboxylate group and the three adjacent carbon atoms of the cen...
Source: Acta Crystallographica Section E - April 4, 2024 Category: Chemistry Authors: Naghiyev, F.N. Khrustalev, V.N. Akkurt, M. Asadov, K.A. Bhattarai, A. Khalilov, A.N. Mamedov, İ .G. Tags: crystal structure disorder — H...S hydrogen bonds cyclohexene ring thiophene ring Hirshfeld surface analysis research communications Source Type: research
2-Cyano-2-isonitrosoacetamide – 3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities
In the structure of the title co-crystal, C3H3N3O2 · C5H8N2, the components are linked by a set of directional O — H...N, N — H...O, N — H...N and C — H...O hydrogen bonds to yield a two-dimensional mono-periodic arrangement. The structure propagates in the third dimension by extensive π – π stacking interactions of nearly parallel molecules of the two components, following an alternating sequence. The primary structure-defining interaction is very strong oxime-OH donor to pyrazole-N acceptor hydrogen bond [O...N = 2.587 (2) Å ], while the significance of weaker hydrogen bonds and π – π stacking i...
Source: Acta Crystallographica Section E - April 4, 2024 Category: Chemistry Authors: Domasevitch, K.V. Senchyk, G.A. Ponomarova, V.V. Lysenko, A.B. Krautscheid, H. Tags: crystal structure 2-cyano-2-isonitrosoacetamide 3,4-dimethylpyrazole co-crystals hydrogen bonding research communications Source Type: research
Synthesis and crystal structure of tetramethyl (E)-4,4 ′ -(ethene-1,2-diyl)bis(5-nitrobenzene-1,2-dicarboxylate)
The title compound, C22H18N2O12, was obtained as a by-product during the planned synthesis of 1,2-bis(2-nitro-4,5-dimethyl phthalate)ethane by oxidative dimerization starting from dimethyl-4-methyl-5-nitro phthalate. To identify this compound unambiguously, a single-crystal structure analysis was performed. The asymmetric unit consists of half a molecule that is located at a centre of inversion. As a result of symmetry restrictions, the molecule shows an E configuration around the double bond. Both phenyl rings are coplanar, whereas the nitro and the two methyl ester groups are rotated out of the ring plane by 32.6 (1)...
Source: Acta Crystallographica Section E - March 28, 2024 Category: Chemistry Authors: Businski, A. Ta, T.C. Gindullis, N. N ä ther, C. Herges, R. Tags: crystal structure synthesis stilbene derivative diazocine research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of ethyl 2-(7-chloro-3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetate
The quinoxaline moiety in the title molecule, C13H13ClN2O3, is almost planar (r.m.s. deviation of the fitted atoms = 0.033 Å ). In the crystal, C — H...O hydrogen bonds plus slipped π -stacking and C — H... π (ring) interactions generate chains of molecules extending along the b-axis direction. The chains are connected by additional C — H...O hydrogen bonds. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (37.6%), H...O/O...H (22.7%) and H...Cl/Cl...H (13.1%) interactions. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Mustaphi, N.E.H. Aboutofil, F.E. El Houssni, L. Saif, E. Mague, J.T. Chkirate, K. Essassi, E.M. Tags: crystal structure — H... π (ring) interaction -stacking hydrogen bond quinoxaline research communications Source Type: research
Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, interaction energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)ethyl]-5,5-diphenylimidazolidine-2,4-dione
In the title molecule, C21H23N3O3, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N — H...O and C — H...O hydrogen bonds form helical chains of molecules extending parallel to the c axis that are connected by C — H... π (ring) interactions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H...H (55.2%), H...C/C...H (22.6%) and H...O/O...H (20.5%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 236.78 Å 3 and 12.71%, resp...
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Lamssane, H. Haoudi, A. Kartah, B.E. Mazzah, A. Mague, J.T. H ö kelek, T. Kandri Rodi, Y. Sebbar, N.K. Tags: crystal structure imidazolidinedione hydrogen bond — H... π (ring) interaction research communications Source Type: research
