Information card for entry 2235941

Structure parameters

• Chemical name: <i>N</i>-[4-Chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• Formula: C12 H13 Cl F3 N O
• Calculated formula: C12 H13 Cl F3 N O
• SMILES: Clc1c(C(F)(F)F)cc(NC(=O)C(C)(C)C)cc1
• Title of publication: <i>N</i>-[4-Chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• Authors of publication: Zhou, Yu; Ren, Lili; Lu, Yongyu; Zhang, Feng; Chen, Guoguang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2534
• a: 5.885 ± 0.0012 Å
• b: 21.955 ± 0.004 Å
• c: 10.307 ± 0.002 Å
• α: 90°
• β: 104.5 ± 0.03°
• γ: 90°
• Cell volume: 1289.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes