The title compound, C(20)H(14)N(2), comprises two crystallographically independent centrosymmetric mol-ecules (A and B) with different conformations due to the disorder of molecule B. The whole of mol-ecule B is disordered over two sets of positions, corresponding to a 180° rotation of the molecule, with a site-occupancy ratio of 0.780 (6):0.220 (6). The minor component of the disordered part in B has the same configuration as mol-ecule A, but the major component is different. The dihedral angle between the planes of mol-ecule A and mol-ecule B (major component) is 63.22 (3)°. The crystal structure is stabilized by inter-molecular C-H⋯π inter-actions.
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http://dx.doi.org/10.1107/S160053680900186X | DOI Listing |
IUCrdata
November 2024
School of Chemistry and Physics, University of KwaZulu-Natal, Westville campus, Private bag X54001, Durban, 4000, South Africa.
The crystal structure of the title compound, CHNOS, reveals two symmetrically independent mol-ecules within the asymmetric unit. Each mol-ecule contains a chromenone core attached to a 2-thio-phene ring, cyano, and amino groups. The 2-thio-phene ring of one of the two mol-ecules in the asymmetric unit was found to be disordered over two positions, with the major component having a site occupancy factor of 0.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
September 2024
The di-hydro-imidazole ring in the title mol-ecule, CHNOS, is slightly distorted and the lone pair on the tri-coordinate nitro-gen atom is involved in intra-ring π bonding. The methyl-sulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C-H⋯O hydrogen bonds form inversion dimers, which are connected along the - and axis directions by additional C-H⋯O hydrogen bonds, forming layers parallel to the plane.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
April 2024
Institut für Anorganische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Gerhard-Domagk-Strasse 1, D-53121 Bonn, Germany.
The title compound (CHNS, common name: -jasmone 4-ethyl-thio-semicarbazone) was synthesized by the equimolar reaction of -jasmone and 4-ethyl-thio-semicarbazide in ethanol facilitated by acid catalysis. There is one crystallographically independent mol-ecule in the asymmetric unit, which shows disorder of the terminal ethyl group of the jasmone carbon chain [site-occupancy ratio = 0.911 (5):0.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
March 2024
Department of Chemistry, Banaras Hindu University, Varanasi-221005, India.
The title compound, CHNO·0.5HCl·HO or H(CHNO) ·Cl·2HO, arose from the unexpected cyclization of isonicotinoyl--phenyl hydrazine carbo-thio-amide catalysed by cobalt(II) acetate. The organic mol-ecule is almost planar and a symmetric N⋯H⋯N hydrogen bond links two of them together, with the H atom lying on a crystallographic twofold axis.
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January 2024
Institut für Anorganische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Gerhard-Domagk-Strasse 1, D-53121 Bonn, Germany.
The equimolar and hydro-chloric acid-catalysed reaction between -jasmone and 4-methyl-thio-semicarbazide in ethano-lic solution yields the title compound, CHNS (common name: -jasmone 4-methyl-thio-semicarbazone). Two mol-ecules with all atoms in general positions are present in the asymmetric unit. In one of them, the carbon chain is disordered [site occupancy ratio = 0.
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