3-(4-Chlorobenzenesulfonamido)-5-methylcyclohex-2-en-1-one

Autor:	Gervas E. Assey, Ray J. Butcher, Patrice L. Jackson, Kenneth R. Scott, Henry North, Mariano S. Alexander
Rok vydání:	2011
Předmět:	Diffraction Crystallography Hydrogen bond General Chemistry Dihedral angle Conjugated system Condensed Matter Physics Ring (chemistry) Bioinformatics Organic Papers Crystal chemistry.chemical_compound chemistry QD901-999 General Materials Science Density functional theory Benzene
Zdroj:	Acta Crystallographica Section E, Vol 67, Iss 9, Pp o2272-o2273 (2011) Acta Crystallographica Section E: Structure Reports
ISSN:	1600-5368
DOI:	10.1107/s1600536811030662
Popis:	For the title compound, C13H14ClNO3S, geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP methods. The dihedral angle between the benzene ring and the conjugated part of the cyclohexene ring is 87.47 (5)°. The cyclohexene ring and its substituents are disordered over two conformations, with occupancies of 0.786 (3) and 0.214 (3). In the crystal, molecules are linked into chains in the c-axis direction by intermolecular N—H...O(C=O) hydrogen bonds. C—H...O interactions are also observed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccebf0cebc552dfa59efb3efa2596843 https://doi.org/10.1107/s1600536811030662 Zobrazit plný text záznamu