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

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 conjuga...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2011-09, Vol.67 (9), p.o2272-o2273
Main Authors: Jackson, Patrice L., North, Henry, Alexander, Mariano S., Assey, Gervas E., Scott, Kenneth R., Butcher, Ray J.
Format: Article
Language:English
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Summary: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.
ISSN:1600-5368
1600-5368
DOI:10.1107/S1600536811030662