Synthesis, crystal structure and Hirshfeld surface analysis of (E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime
The asymmetric unit of the title molecule, C8H7NO3, consists of two molecules differing slightly in conformation and in their intermolecular interactions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7) ° in one molecule and 0.31 (7) ° in the other. In the crystal, the two molecules are linked into dimers through pairwise O — H...N hydrogen bonds, with these units being formed into stacks by two different sets of aromatic π -stacking interactions. The stacks are connected by C — H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts...
Source: Acta Crystallographica Section E - May 16, 2023 Category: Chemistry Authors: Radhakrishnan, R. Mustaphi, N.E.H. Sebbar, N.K. Mague, J.T. Thiruvalluvar, A.A. Tags: synthesis crystal structure benzodioxolane oxime — H...N H...O hydrogen bonds π -stacking Hirshfeld surface analysis. research communications Source Type: research
Syntheses, crystal structures, Hirshfeld surface analyses and energy frameworks of two 4-aminoantipyrine Schiff base compounds: (E)-4-{[4-(diethylamino)benzylidene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one and (E)-4-[(4-fluorobenzylidene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
The title Schiff base compounds, C22H26N4O (I) and C18H16FN3O (II), were each synthesized by a single-step condensation reaction. The substituted benzylidene ring is inclined to the pyrazole ring mean planes by 22.92 (7) ° in I and 12.70 (9) ° in II. The phenyl ring of the 4-aminoantipyrine unit is inclined to the pyrazole ring mean plane by 54.87 (7) ° in I and by 60.44 (8) ° in II. In the crystal of I, the molecules are linked by C — H...O hydrogen bonds and C — H... π interactions to form layers lying parallel to (001). In the crystal of II, the molecules are linked by C — H...O and C — H......
Source: Acta Crystallographica Section E - May 12, 2023 Category: Chemistry Authors: Shankar, M.G. Kumaravel, R. Subashini, A. Ramamurthi, K. Ku č er á kov á , M. Du š ek, M. Stoeckli-Evans, H. Tags: crystal structure 4-aminoantipyrine Hirshfeld surface analysis energy frameworks research communications Source Type: research
Polymorphic structures of 3-phenyl-1H-1,3-benzodiazol-2(3H)-one
The polymorphic structures (I and II) of 3-phenyl-1H-1,3-benzodiazol-2(3H)-one, C13H10N2O, acquired from pentane diffusion into the solution in THF, are reported. The structures show negligible differences in bond distances and angles, but the C — N — C — C torsion angles between the backbone and the phenyl substituent, 123.02 (15) ° for I and 137.18 (11) ° for II, are different. Compound I features a stronger C=O...H — N hydrogen bond than that in II, while the structure of II exhibits a stronger π – π interaction than in I, as confirmed by the shorter intercentroid distance [3.3257 (8) Å in...
Source: Acta Crystallographica Section E - May 12, 2023 Category: Chemistry Authors: Hong, D. Lee, K. Tags: crystal structure benzimidazolone hydrogen bond research communications Source Type: research
The synthesis, crystal structure and Hirshfeld surface analysis of the thiophene derivatives 5-(phenylsulfonyl)-5,6-dihydrobenzo[4,5]thieno[3,2-j]phenanthridine and (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]phenyl}-N-(prop-2-yn-1-yl)benzenesulfonamide
In both of the title compounds, C26H19NO2S2, (I), and C25H19NO2S2, (II), the benzothiophene rings are essentially planar with maximum deviations of 0.026 (1) and − 0.016 (1) Å for the carbon and sulfur atoms in compounds (I) and (II), respectively. In (I), the thiophene ring system is almost orthogonal to the phenyl ring attached to the sulfonyl group, subtending a dihedral angle of 88.1 (1) ° , and the dihydropyridine ring adopts a screw – boat conformation. In both compounds, the molecular structure is consolidated by weak C — H...O intramolecular interactions formed by the sulfone oxygen atoms, w...
Source: Acta Crystallographica Section E - May 12, 2023 Category: Chemistry Authors: Madhan, S. NizamMohideen, M. Pavunkumar, V. MohanaKrishnan, A.K. Tags: crystal structure thiophene benzothiophene dihydrobenzene dihydropyridine 5-(phenylsulfonyl) 12-(phenylsulfonyl) phenanthridine hydrogen bonding Hirshfeld surface analysis. research communications Source Type: research
Crystal structure of 4-[(4-methylbenzyl)oxy]-N ′ -(4-nitrobenzylidene)benzohydrazide: a new hydrazone derivative
The molecular structure of the title compound, C22H19N3O4, shows a non-coplanar conformation, with dihedral angles between the phenyl rings of 73.3 (1) and 80.9 (1) ° . These deformations are induced by the crystal packing that is mainly governed by N — H...O and C — H...O hydrogen bonds, forming a mono-periodic arrangement parallel to the b axis. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - May 5, 2023 Category: Chemistry Authors: Banna, M.H.A. Sheikh, M.C. Miyatake, R. Howlader, M.B.H. Zangrando, E. Tags: crystal structure hydrazine hydrazone research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 2-amino-6-[(1-phenylethyl)amino]-4-(thiophen-2-yl)pyridine-3,5-dicarbonitrile
In the title compound, C19H15N5S, the thiophene ring is disordered in a 0.6:0.4 ratio by an approximate 180 ° rotation of the ring around the C — C bond linking it to the pyridine ring. In the crystal, the molecules are linked by N — H...N hydrogen bonds into dimers with an R22(12) motif, forming chains along the b-axis direction. These chains are connected to each other by further N — H...N hydrogen bonds, forming a three-dimensional network. Furthermore, N — H... π and π – π [centroid – centroid separations = 3.899 (8) and 3.7938 (12) Å ] interactions also contribute to the crystal cohesion. ...
Source: Acta Crystallographica Section E - May 5, 2023 Category: Chemistry Authors: Naghiyev, F.N. Khrustalev, V.N. Asadov, K.A. Akkurt, M. Khalilov, A.N. Bhattarai, A. Mamedov, İ .G. Tags: crystal structure pyridine ring thiophene ring disorder Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld analysis of trans-diiodidobis[(methylsulfanyl)benzene- κ S]platinum(II)
The title complex, [PtI2(C7H8I2)2], represents a further example of a square-planar PtII – dithioether complex. It crystallizes in the monoclinic space group P21/c. Additional Hirshfeld analyses indicate a C — H... π interaction along the [010] axis to be the most important packing factor. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 28, 2023 Category: Chemistry Authors: Schmidt, A. Jourdain, I. Knorr, M. Strohmann, C. Tags: crystal structure Hirshfeld surface analysis dithioether research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-fluorophenyl)-N-isopropyl-2-(methylsulfonyl)acetamide
The synthesis and crystal structure of the title compound, C12H16FNO3S, which is related to the herbicide flufenacet, are presented. The dihedral angle between the amide group and the fluorinated benzene ring is 87.30 (5) ° and the N — C — C — S torsion angle defining the orientation of the methylsulfonyl substituent relative to the amide group is 106.91 (11) ° . In the crystal, inversion-related molecules form dimers as a result of pairwise C — H...O hydrogen bonds, which appear to be reinforced by short O... π contacts [O...Cg = 3.0643 (11) Å ]. A Hirshfeld surface analysis was used to quantif...
Source: Acta Crystallographica Section E - April 28, 2023 Category: Chemistry Authors: Geetha, D. Anil Kumar, H.G. Mohan Kumar, T.M. Srinivasa, G.R. Basavaraju, Y.B. Yathirajan, H.S. Parkin, S. Tags: N-(substituted phenyl)acetamide flufenacet metabolite crystal structure Hirshfeld surface analysis research communications Source Type: research
Synthesis and crystal structure of catena-poly[[[aqua{2-[(E)-(1-cyano-2-imino-2-methoxyethylidene)hydrazinyl]benzenesulfonato}sodium]-di- μ -aqua] dihydrate]
In the polymeric title compound, {[Na(C10H9N4O4S)(H2O)3] · 2H2O}n, sixfold coordinated Na+ cations are linked into a chain parallel to [010] by sharing common water molecules. Next to the four bridging water molecules, each Na+ cation of the chain is bonded to the O atom of a terminal water molecule and an O atom of the SO3 − group of the sulfonate anion. Classical O — H...O, O — H...N and N — H...O hydrogen bonds and additional π – π interactions connect these chains into a three-dimensional network. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 28, 2023 Category: Chemistry Authors: Aliyeva, V.A. Aliyeva, F.S. Akkurt, M. Y ı ld ı r ı m, S. Ö . Bhattarai, A. Tags: crystal structure hydrogen bonds π – stacking interaction chain structure hydrazone research communications Source Type: research
Crystal structure of 3-(benzo[d]thiazol-2-yl)-6-methyl-2H-chromen-2-one
The molecule of the title compound, C17H11NO2S, is almost planar, with an interplanar angle of 3.01 (3) ° between the benzothiazole and chromene ring systems. A short intramolecular S...O=C contact of 2.727 (2) Å is observed. The crystal packing involves a layer structure parallel to (211), containing dimeric inversion-symmetric units connected by a `weak' C — H...O=C hydrogen bond. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 25, 2023 Category: Chemistry Authors: Abdallah, A.E.M. Elgemeie, G.H. Jones, P.G. Tags: benzothiazole coumarin crystal structure research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of N-[2-(5-methylfuran-2-yl)phenyl]-3-nitro-N-[(3-nitrophenyl)sulfonyl]benzenesulfonamide
In the title compound, C23H17N3O9S2, C — H...O hydrogen bonds link adjacent molecules in a three-dimensional network, while π – π stacking interactions, with centroid – centroid distances of 3.8745 (9) Å , between the furan and an arene ring of one of the two (3-nitrophenyl)sulfonyl groups, result in chains parallel to the a axis. The Hirshfeld surface analysis indicates that O...H/H...O (40.1%), H...H (27.5%) and C...H/H...C (12.4%) interactions are the most significant contributors to the crystal packing. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 25, 2023 Category: Chemistry Authors: Mammadova, G.Z. Annadurdyyeva, S. Burkin, G.M. Khrustalev, V.N. Akkurt, M. Y ı ld ı r ı m, S. Ö . Bhattarai, A. Tags: crystal structure sulfonamides hydrogen bonds π – stacking interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 1,6-diamino-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3,5-dicarbonitrile
The asymmetric unit of the title compound, C11H7N5OS, contains two independent molecules (1 and 2). The thiophene ring in molecule 2 is rotationally disordered (flip disorder) by ca 180 ° (around the single C — C bond, to which it is attached) over two sites with the site-occupation factors of 0.9 and 0.1. These two orientations of the thiophene ring in molecule 2 are not equivalent. In the crystal, molecules are linked by intermolecular N — H...O and N — H...N hydrogen bonds into ribbons parallel to (022) along the a axis. Within the (022) planes, these ribbons are connected by van der Waals interactions and betwee...
Source: Acta Crystallographica Section E - April 21, 2023 Category: Chemistry Authors: Naghiyev, F.N. Khrustalev, V.N. Akkurt, M. Khalilov, A.N. Bhattarai, A. Kerimli, F.S. Mamedov, İ .G. Tags: crystal structure 1,2-dihydropyridine hydrogen bond disorder Hirshfeld surface analysis research communications Source Type: research
Structure of racemic duloxetine hydrochloride
Duloxetine hydrochloride (trade name Cymbalta) is marketed as a single enantiomer (S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propylaminium chloride, C18H20NOS+ · Cl − , which is twice as effective as the (R)-enantiomer in serotonin uptake. Here, we report the crystal structure of duloxetine hydrochloride in its racemic form (space group Pna21), where it shows significant differences in the molecular conformation and packing in its extended structure compared to the previously reported (S)-enantiomer crystal structure. Molecules of this type, comprising aromatic groups with a single side chain terminated in a p...
Source: Acta Crystallographica Section E - April 21, 2023 Category: Chemistry Authors: Bhadbhade, M.M. Gao, J. Rich, A.M. Marjo, C.E. Tags: anti-depressant drug duloxetine racemate crystal structure side chain conformation molecular packing research communications Source Type: research
Synthesis, crystal structure and thermal decomposition pathway of bis(isoselenocyanato- κ N)tetrakis(pyridine- κ N)manganese(II)
The reaction of MnCl2 · 2H2O with KSeCN and pyridine in water leads to the formation of the title complex, [Mn(NCSe)2(C5H5N)4], which is isotypic to its Fe, Co, Ni, Zn and Cd analogues. In its crystal structure, discrete complexes are observed that are located on centres of inversion. The Mn cations are octahedrally coordinated by four pyridine coligands and two selenocyanate anions that coordinate via the N atom to the metal centres to generate trans-MnN(s)2N(p)4 octahedra (s = selenocyanate and p = pyridine). In the extended structure, weak C — H...Se contacts are observed. Powder X-ray diffraction (PXRD) invest...
Source: Acta Crystallographica Section E - April 21, 2023 Category: Chemistry Authors: N ä ther, C. Mangelsen, S. Boeckmann, J. Tags: crystal structure nickel selenocyanate discrete complex thermal properties research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of bis( μ -4-tert-butoxy-4-oxobut-2-en-2-olato)bis[(4-tert-butoxy-4-oxobut-2-en-2-olato)ethanolzinc(II)]
The molecular and crystal structure of the title binuclear Zn2+ complex, [Zn2(C8H13O3)4(C2H5OH)2], with enolated anionic tert-butylacetoacetate and ethanol was analysed. The coordination polyhedra of the Zn atoms are distorted octahedra formed by six oxygen atoms that belong to three ligand molecules and a coordinated ethanol molecule. In the crystal phase, alternating layers can be distinguished parallel to the ac plane. A Hirshfeld surface analysis showed that there are no strong intermolecular interactions in the structure. The most significant contributions to the overall crystal packing are from H...H intermolecular c...
Source: Acta Crystallographica Section E - April 21, 2023 Category: Chemistry Authors: Shtokvysh, O.O. Dyakonenko, V.V. Koval, L.I. Pekhnyo, V.I. Tags: crystal structure complex zinc tert-butyl acetoacetate keto ester ethanol binuclear structure research communications Source Type: research
