Cargando…
3-(4-Chlorobenzenesulfonamido)-5-methylcyclohex-2-en-1-one
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 c...
Autores principales: | , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200777/ https://www.ncbi.nlm.nih.gov/pubmed/22064753 http://dx.doi.org/10.1107/S1600536811030662 |
Sumario: | 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 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. |
---|