3-(4-Chlorobenzenesulfonamido)-5-methylcyclohex-2-en-1-one
نویسندگان
چکیده
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.
منابع مشابه
N-[(1E)-5-(3-Chlorophenyl)-3-methylcyclohex-2-en-1-ylidene]hydroxylamine
The whole of the title mol-ecule, C13H14ClNO, is disordered over two sets of sites with a refined occupancy ratio of 0.560 (6):0.440 (6). The oxime group having a C=N double bond adopts an E conformation. The dihedral angles between the rings (all atoms) are 89.5 (5) (major componenent) and 88.0 (6)° (minor component).
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