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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.

SUBMITTER: Jackson PL 

PROVIDER: S-EPMC3200777 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

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3-(4-Chloro-benzene-sulfonamido)-5-methyl-cyclo-hex-2-en-1-one.

Jackson Patrice L PL   North Henry H   Alexander Mariano S MS   Assey Gervas E GE   Scott Kenneth R KR   Butcher Ray J RJ  

Acta crystallographica. Section E, Structure reports online 20110806 Pt 9

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, mo  ...[more]

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