title: 3-(4-Chloro-benzene-sulfonamido)-5-methyl-cyclo-hex-2-en-1-one.
abstract: For the title compound, C(13)H(14)ClNO(3)S, 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 cyclo-hexene ring is 87.47 (5)°. The cyclo-hexene ring and its substituents are disordered over two conformations, with occupancies of 0.786 (3) and 0.214 (3). In the crystal, mol-ecules are linked into chains in the c-axis direction by inter-molecular N-H⋯O(C=O) hydrogen bonds. C-H⋯O inter-actions are also observed.
authors: Patrice L
authors: PL
authors: Jackson
authors: Henry
authors: H
authors: North
authors: Mariano S
authors: MS
authors: Alexander
authors: Gervas E
authors: GE
authors: Assey
authors: Kenneth R
authors: KR
authors: Scott
authors: Ray J
authors: RJ
authors: Butcher