Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2 ′ E)-2,2 ′ -(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate
The overall molecular configuration of the title compound, C12H16N6OS2 · C3H7NO, is stabilized in the solid state by intramolecular C — H...N, C — H...O, N — H...N and N — H...O interactions, forming S(5) ring motifs. In the crystal, molecules are linked to each other and solvent dimethylformamide molecules by N — H...S, N — H...O, C — H...O and C — H...S hydrogen bonds, forming a three dimensional network. The phenyl ring of the title compound is disordered over two sites with an occupancy ratio of 0.57 (4):0.43 (4). A Hirshfeld surface analysis was performed to quantify the contributions of the d...
Source: Acta Crystallographica Section E - September 14, 2023 Category: Chemistry Authors: Guseinov, F.I. Knyazev, A.V. Shuvalova, E.V. Kobrakov, K.I. Samigullina, A.I. Atio ğ lu, Z. Akkurt, M. Bhattarai, A. Tags: crystal structure disorder hydrogen bonds Hirshfeld surface analysis α -chloroketone chlorooxirane bisthiosemicarbazone research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2H-1,2,3-triazole
In the title compound, C16H13N7O2, the 3,5-dimethylphenyl and 4-nitrophenyl rings are inclined to the central 2H-1,2,3-triazole ring by 1.80 (7) and 1.79 (7) ° , respectively, and to one another by 2.16 (7) ° . In the crystal, the molecules are linked by C — H...N hydrogen bonds and π – π stacking interactions [centroid-to-centroid distances = 3.7295 (9) and 3.7971 (9) Å ], forming ribbons along the b-axis direction. These ribbons are connected to each other by weak van der Waals interactions and the stability of the crystal structure is ensured. A Hirshfeld surface analysis of the crystal ...
Source: Acta Crystallographica Section E - September 14, 2023 Category: Chemistry Authors: Maharramov, A. Shikhaliyev, N.Q. Abdullayeva, A. Atakishiyeva, G.T. Niyazova, A. Khrustalev, V.N. Gahramanova, S.I. Atio ğ lu, Z. Akkurt, M. Bhattarai, A. Tags: crystal structure hydrogen bonds azido group 2H-1,2,3-triazole Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 3-(4-fluorophenyl)-2-formyl-7-methylimidazo[1,2-a]pyridin-1-ium chloride monohydrate
In the title salt, C15H12FN2O+ · Cl − · H2O, the imidazo[1,2-a]pyridin-1-ium ring system of the cation is almostly planar [maximum deviaition = − 0.047 (2) Å for the ring C atom with the attached arene ring] and forms a dihedral angle of 61.81 (6) ° with the plane of the fluorophenyl ring. In the crystal, water molecules form an R24(8) motif parallel to the (100) plane by bonding with the chloride ions via O — H...Cl hydrogen bonds. The cations are connected along the b axis via N — H...O hydrogen bonds involving the O atoms of water molecules, and C — H...O, C — H...Cl and π – π interaction...
Source: Acta Crystallographica Section E - September 12, 2023 Category: Chemistry Authors: Guseinov, F.I. Ovsyannikov, V.O. Sokolovskiy, P.V. Sebyakin, Y.L. Samigullina, A.I. Akkurt, M. Ç elikesir, S.T. Bhattarai, A. Tags: crystal structure imidazo[1,2-a]pyridin-1-ium hydrogen bonds π – interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 3-ethoxy-1-ethyl-6-nitroquinoxalin-2(1H)-one
The asymmetric unit of the title compound, C12H13N3O4, consists of two molecules differing to a small degree in their conformations. In the crystal, layers of molecules are connected by weak C — H...O hydrogen bonds and slipped π -stacking interactions. These layers lie parallel to (10\overline{1}) and are stacked along the normal to that plane. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing arise from H...H (43.5%) and H...O/O...H (30.8%) contacts. The density functional theory (DFT) optimized structure of the title compound at the B3LYP/ 6 – 311 G(d,p) level ag...
Source: Acta Crystallographica Section E - September 8, 2023 Category: Chemistry Authors: Yousra, S. El Ghayati, L. H ö kelek, T. Ouazzani Chahdi, F. Mague, J.T. Kandri Rodi, Y. Sebbar, N.K. Tags: crystal structure hydrogen bond π -stacking quinoxaline research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
In the title compound, C6H8N2OS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026 (4) Å . In the crystal, pairs of molecules are linked by N — H...N hydrogen bonds, forming R22(8) ring motifs. Dimers are connected by N — H...O hydrogen bonds, forming layers parallel to the (102) plane. Consolidating the molecular packing, these layers are connected by C — H... π interactions between the center of the 1,3-thiazole ring and the H atom of the methyl group attached to it, as well as C=O... π interactions between the center of the 1,3-thiazole ring and the O atom of the ca...
Source: Acta Crystallographica Section E - September 8, 2023 Category: Chemistry Authors: Huseynov, E.Z. Akkurt, M. Brito, I. Bhattarai, A. Rzayev, R.M. Asadov, K.A. Maharramov, A.M. Tags: crystal structure thiazole derivatives hydrogen bonds dimers Hirshfeld surface analysis research communications Source Type: research
Crystal structure, Hirshfeld surface analysis, interaction energy and energy framework calculations, as well as density functional theory (DFT) computation, of methyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate
In the title molecule, C14H11NO3, the dihydroquinoline core deviates slightly from planarity, indicated by the dihedral angle of 1.07 (3) ° between the two six-membered rings. In the crystal, layers of molecules almost parallel to the bc plane are formed by C — H...O hydrogen bonds. These are joined by π – π stacking interactions. A Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H...H (36.0%), H...C/C...H (28.9%) and H...O/O...H (23.5%) interactions. The evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilizat...
Source: Acta Crystallographica Section E - September 8, 2023 Category: Chemistry Authors: El-Mrabet, A. Haoudi, A. Dalbouha, S. Skalli, M.K. H ö kelek, T. Capet, F. Kandri Rodi, Y. Mazzah, A. Sebbar, N.K. Tags: crystal structure π -stacking — H...O hydrogen bonds dihydroquinoline research communications Source Type: research
Synthesis, crystal structure, Hirshfeld surface analysis, DFT and NBO study of ethyl 1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
The title compound, C32H28F2N2O2, a highly functionalized tetrahydropyridine, was synthesized by a one-pot multi-component reaction of 4-fluoroaniline, ethyl acetoacetate and benzaldehyde at room temperature using sodium lauryl sulfate as a catalyst. The compound crystallizes with two molecules in the asymmetric unit. The tetrahydropyridine ring adopts a distorted boat conformation in both molecules and the dihedral angles between the planes of the fluoro-substituted rings are 77.1 (6) and 77.3 (6) ° . The amino group and carbonyl O atom are involved in an intramolecular N — H...O hydrogen bond, thereby generati...
Source: Acta Crystallographica Section E - September 8, 2023 Category: Chemistry Authors: Bansal, R. Butcher, R.J. Gupta, S.K. Tags: Functionalized tetrahydropyridine crystal structure Hirshfeld surface analysis two-dimensional fingerprint plot DFT NBO research communications Source Type: research
Synthesis and crystal structure of catena-poly[cobalt(II)-di- μ -chlorido- μ -pyridazine- κ 2N1:N2]
The reaction of cobalt dichloride hexahydrate with pyridazine leads to the formation of crystals of the title compound, [CoCl2(C4H4N2)]n. This compound is isotypic to a number of compounds with other divalent metal ions. Its asymmetric unit consists of a Co2+ atom (site symmetry 2/m), a chloride ion (site symmetry m) and a pyridazine molecule (all atoms with site symmetry m). The Co2+ cations are coordinated by four chloride anions and two pyridazine ligands, generating trans-CoN4Cl2 octahedra, and are linked into [010] chains by pairs of μ -1,1-bridging chloride anions and bridging pyridazine ligands. In the crystal stru...
Source: Acta Crystallographica Section E - September 8, 2023 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: synthesis crystal structure one-dimensional coordination compound research communications Source Type: research
Synthesis, crystal structure and thermal behavior of tetrakis(3-cyanopyridine N-oxide- κ O)bis(thiocyanato- κ N)cobalt(II), which shows strong pseudosymmetry
The title compound, [Co(SCN)2(C6H4N2O)4], was prepared by the reaction of cobalt(II)thiocyanate with 3-cyanopyridine N-oxide in ethanol. In the crystal, the cobalt(II) cations are octahedrally coordinated by two terminal N-bonded thiocyanate anions and four O-bonded 3-cyanopyridine N-oxide coligands, forming discrete complexes that are located on centers of inversion, hence forming trans-CoN2O4 octahedra. The structure refinement was performed in the monoclinic space group P21/n, for which a potential lattice translation and new symmetry elements with a fit of 100% is suggested. The structure can easily be refined in the s...
Source: Acta Crystallographica Section E - September 8, 2023 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: synthesis coordination compound cobalt thiocyanate 3-cyanopyridine N-oxide crystal structure pseudosymmetry thermal properties research communications Source Type: research
Synthesis, structure and Hirshfeld surface analysis of a coordination compound of cadmium acetate with 2-aminobenzoxazole
A first coordination compound of 2-aminobenzoxazole (2AB), namely, bis(2-aminobenzoxazole- κ N3)bis(acetato- κ 2O,O ′ )cadmium(II), [Cd(CH3COO)2(2AB)2], has been synthesized from ethanol solutions of Cd(CH3(COO)2 and 2AB. In the monoclinic crystals with the space group C21/c, the cadmium ions coordinate two neutral 2AB molecules in a monodentate fashion through the oxazole N atom, while two acetate ligands are coordinated through the O atoms in a bidentate manner. The coordination polyhedron of the central ion is substantially distorted octahedral. There are two relatively strong intramolecular hydrogen bonds in the co...
Source: Acta Crystallographica Section E - August 30, 2023 Category: Chemistry Authors: Razzoqova, S. Ibragimov, A. Torambetov, B. Kadirova, S. Holczbauer, T. Ashurov, J. Ibragimov, B. Tags: crystal structure molecular structure cadmium complex 2-aminobenzoxazole Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)
The reaction of 8-aminoquinoline, zinc chloride and hydrochloric acid in ethanol yielded the title salt, (C9H10N2)[ZnCl4], which consists of a planar 8-azaniumylquinolinium dication and a tetrahedral tetrachlorozincate dianion. The 8-aminoquinoline moiety is protonated at both the amino and the ring N atoms. In the crystal, the cations and anions are connected by intermolecular N — H...Cl and C — H...Cl hydrogen bonds, forming sheets parallel to (001). Adjacent sheets are linked through π – π interactions involving the pyridine and arene rings of the 8-azaniumylquinolinium dication. Hirshfeld surface analysis indic...
Source: Acta Crystallographica Section E - August 30, 2023 Category: Chemistry Authors: Umirova, G.A. Turaev, K.K. Alimnazarov, B.K. Kasimov, S.A. Djalilov, A.T. Ibragimov, B.T. Ashurov, J.M. Tags: 8-Aminoquinoline intermolecular interactions crystal structure hydrogen bonding π – stacking Hirshfeld surface research communications Source Type: research
Crystal structure of the nucleoside 2 ′ -deoxyguanosine dimethyl sulfoxide disolvate
The title compound, C10H13N5O4 · 2C2H6OS, which is of interest with respect to its biological activity, at 183 K has orthorhombic (P212121) crystal symmetry. The structure displays a network of intermolecular N — H...N, N — H...O and O — H...O hydrogen bonds. 2 ′ -Deoxyguanosine molecules are linked to each other and to the two dimethyl sulfoxide solvent molecules by hydrogen bonding. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - August 30, 2023 Category: Chemistry Authors: Spingler, B. Tags: crystal structure nucleoside guanine guanosine purine research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (2E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
In the title compound, C16H13BrO, the planes of the aromatic rings are inclined at an angle of 23.49 (15) ° , and the configuration about the C=C bond is E. In the crystal, the molecules are linked into chains by weak C — H...O interactions along the b axis. Successive chains form a zigzag structure along the c axis, and these chains are connected to each other by face-to-face π – π stacking interactions along the a axis. These layers, parallel to the (001) plane, are linked by van der Waals interactions, thus consolidating the crystal structure. Hirshfeld surface analysis showed that the most significant contac...
Source: Acta Crystallographica Section E - August 30, 2023 Category: Chemistry Authors: Akkurt, M. Naghiyev, F.N. Khrustalev, V.N. Asadov, K.A. Khalilov, A.N. Bhattarai, A. Mamedov, İ .G. Tags: crystal structure E configuration weak C — H...O interactions face-to-face π – stacking interactions Hirshfeld surface analysis research communications Source Type: research
Synthesis, characterization and crystal structure of methyl 2-(2-oxo-2H-chromen-4-ylamino)benzoate
Methyl 2-(2-oxo-2H-chromen-4-ylamino)benzoate, C17H13NO4 (1), was prepared by condensation between 4-hydroxycoumarin and methyl 2-aminobenzoate. It crystallizes in the orthorhombic space group Pca21 at 300 K. The molecule of compound 1 consists of the 2H-chromen-2-one part connected by an amine moiety ( – NH – ) to the methyl benzoate ring. The supramolecular array is formed by hydrogen bonds between the aromatic ring and the O atoms of the lactone and ester portions. The structural details match the spectroscopic data acquired from NMR and IR spectroscopy. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - August 29, 2023 Category: Chemistry Authors: Hollauer, H.V.P. Vilas Novas, R.C. Guedes, G.P. Buarque, C.D. Escobar, L.B.L. Tags: crystal structure coumarin benzoate ester research communications Source Type: research
The unusual (syn-/anti-)2 conformation of a dimethoxypyrimidyl-based tennimide
The tennimide macrocycle, (I) (C52H40N16O16.0.167H2O), was synthesized from 2-amino-4,6-dimethoxypyrimidine and pyridine-2,6-dicarbonyl dichloride. Compound (I) represents the first tennimide incorporating pyridine rings in the macrocycle scaffold. In the macrocycle ring, the carbonyl groups at each successive dicarbonyl(pyridine) moiety adopt the (syn/anti)2 conformation. This contrasts with all previously reported tetraimide macrocycles, which exhibit the (syn)4 conformation. The effect is to close any potential cavity or niche by having two of the central pyridine C5N rings aligned close to each other [with closest pyri...
Source: Acta Crystallographica Section E - August 23, 2023 Category: Chemistry Authors: Mocilac, P. Pohl, F. Gallagher, J.F. Tags: conformation macrocycle methoxy pyridine pyrimidine tennimide tetramer crystal structure research communications Source Type: research
