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
Crystal structure and Hirshfeld surface analysis of 8-benzyl-1-[(4-methylphenyl)sulfonyl]-2,7,8,9-tetrahydro-1H-3,6:10,13-diepoxy-1,8-benzodiazacyclopentadecine ethanol hemisolvate
The asymmetric unit of the title compound, 2C31H28N2O4S · C2H6O, contains a parent molecule and a half molecule of ethanol solvent. The main compound stabilizes its molecular conformation by forming a ring with an R12(7) motif with the ethanol solvent molecule. In the crystal, molecules are connected by C — H...O and O — H...O hydrogen bonds, forming a three-dimensional network. In addition, C — H... π interactions also strengthen the molecular packing. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Burkin, G.M. Kvyatkovskaya, E.A. Khrustalev, V.N. Hasanov, K.I. Sadikhova, N.D. Akkurt, M. Bhattarai, A. Tags: crystal structure furan sulfonamide macrocycles hydrogen bonds — H... π interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 4,4 ′ -dimethoxybiphenyl-3,3 ′ ,5,5 ′ -tetracarboxylic acid dihydrate
In the crystal of the title compound, C18H14O10 · 2H2O, the arene rings of the biphenyl moiety are tilted at an angle of 24.3 (1) ° , while the planes passing through the carboxyl groups are rotated at angles of 8.6 (1) and 7.7 (1) ° out of the plane of the benzene ring to which they are attached. The crystal structure is essentially stabilized by O — H...O bonds. Here, the carboxyl groups of neighbouring host molecules are connected by cyclic R22(8) synthons, leading to the formation of a three-dimensional network. The water molecules in turn form helical supramolecular strands running in the direction of...
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Hanauer, T. Seichter, W. Mazik, M. Tags: biphenyl derivative O — H...O hydrogen bonds supramolecular motifs water cluster helical supramolecular strands Hirshfeld surface crystal structure research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine- κ N3]copper(II) bromide
A novel cationic complex, bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine- κ N3]copper(II) bromide, [CuBr](C5H7N3S2)4Br, was synthesized. The complex crystallizes with fourfold molecular symmetry in the tetragonal space group P4/n. The CuII atom exhibits a square-pyramidal coordination geometry. The Cu atom is located centrally within the complex, being coordinated by four nitrogen atoms from four AAT molecules, while a bromine anion is located at the apex of the pyramid. The amino H atoms of AAT interact with bromine from the inner and outer spheres, forming a two-dimensional network in the [100] and ...
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Atashov, A. Azamova, M. Ziyatov, D. Uzakbergenova, Z. Torambetov, B. Holczbauer, T. Ashurov, J. Kadirova, S. Tags: crystal structure copper(II) 1,3,4-thiadiazole hydrogen bonding Hirshfeld surface analysis research communications Source Type: research
Lithium and sodium 3-(3,4-dihydroxyphenyl)propenoate hydrate
Treatment of 3-(3,4-dihydroxyphenyl)propenoic acid (caffeic acid or 3,4-dihydroxycinnamic acid) with the alkali hydroxides MOH (M = Li, Na) in aqueous solution led to the formation of poly[aqua[ μ -3-(3,4-dihydroxyphenyl)propenoato]lithium], [Li(C9H7O4)(H2O)]n, 1, and poly[aqua[ μ -3-(3,4-dihydroxyphenyl)propenoato]sodium], [Na(C9H7O4)(H2O)]n, 2. The crystal structure of 1 consists of a lithium cation that is coordinated nearly tetrahedrally by three carboxylate oxygen atoms and a water molecule. The carboxylate groups adopt a μ 3- κ 3O:O ′ :O ′ coordination mode that leads to a chain-like catenation of Li cations ...
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Bieler, I. Wagner, C. Merzweiler, K. Tags: crystal structure caffeic acid lithium sodium hydrogen-bonding research communications Source Type: research
Crystal structure of 2,4-diamino-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-oxo-6,7,8,9-tetrahydro-5H-chromeno[2,3-b]pyridine-3-carbonitrile – dimethylformamide – water (1/1/1)
In the structure of the title compound, C22H22N4O4 · C3H7NO · H2O, the entire tricyclic system is approximately planar except for the carbon atom bearing the two methyl groups; the methoxyphenyl ring is approximately perpendicular to the tricycle. All seven potential hydrogen-bond donors take part in classical hydrogen bonds. The main molecule and the DMF combine to form broad ribbons parallel to the a axis and roughly parallel to the ab plane; the water molecules connect the residues in the third dimension. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Metwally, N.H. Elgemeie, G.H. Abd Al-latif, E.S.M. Jones, P.G. Tags: crystal structure chromenopyridine solvate secondary interactions research communications Source Type: research
Synthesis and crystal structure of N-phenyl-2-(phenylsulfanyl)acetamide
N-Phenyl-2-(phenylsulfanyl)acetamide, C14H13NOS, was synthesized and structurally characterized. In the crystal, N — H...O hydrogen bonding leads to the formation of chains of molecules along the [100] direction. The chains are linked by C — H... π interactions, forming a three-dimensional network. The crystal studied was twinned by a twofold rotation around [100]. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Mohamed-Ezzat, R.A. Kariuki, B.M. Elgemeie, G.H. Tags: crystal structure acetamide sulfide synthesis research communications Source Type: research
Synthesis, characterization and supramolecular analysis for (E)-3-(pyridin-4-yl)acrylic acid
The title compound, C8H7NO2, crystallizes as prismatic colourless crystals in space group P\overline{1}, with one molecule in the asymmetric unit. The pyridine ring is fused to acrylic acid, forming an almost planar structure with an E-configuration about the double bond with a torsion angle of − 6.1 (2) ° . In the crystal, strong O — H...N interactions link the molecules, forming chains along the [101] direction. Weak C — H...O interactions link adjacent chains along the [100] direction, generating an R22(14) homosynthon. Finally, π – π stacking interactions lead to the formation of the three-dimensional st...
Source: Acta Crystallographica Section E - March 26, 2024 Category: Chemistry Authors: Florez-Mu ñ oz, V. Guerrero, A.F. Macias, M. Illicachi, L.A. D'Vries, R. Tags: crystal structure (E)-3-(pyridin-4-yl)acrylic acid supramolecular analysis research communications Source Type: research
