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

Abstract

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.