Information card for entry 2234149

Structure parameters

• Chemical name: 3-(4-Chloroanilino)-5,5-dimethylcyclohex-2-en-1-one
• Formula: C14 H16 Cl N O
• Calculated formula: C14 H16 Cl N O
• SMILES: Clc1ccc(NC2=CC(=O)CC(C2)(C)C)cc1
• Title of publication: 3-(4-Chloroanilino)-5,5-dimethylcyclohex-2-en-1-one
• Authors of publication: Anthal, Sumati; Sambyal, Ambika; Bamzai, R. K.; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1063
• a: 7.4103 ± 0.0002 Å
• b: 15.1916 ± 0.0005 Å
• c: 11.6408 ± 0.0004 Å
• α: 90°
• β: 99.443 ± 0.003°
• γ: 90°
• Cell volume: 1292.7 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes