Information card for entry 2226033

Structure parameters

• Chemical name: 1-(4-Aminophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
• Formula: C16 H12 F3 N O
• Calculated formula: C16 H12 F3 N O
• SMILES: C(c1ccccc1/C=C/C(=O)c1ccc(cc1)N)(F)(F)F
• Title of publication: 1-(4-Aminophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
• Authors of publication: Peng, Jing; Xu, Huifen; Li, Zhe; Zhang, Yuyan; Wu, Jianzhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1156 - o1157
• a: 18.835 ± 0.003 Å
• b: 4.7866 ± 0.0008 Å
• c: 15.177 ± 0.003 Å
• α: 90°
• β: 101.108 ± 0.003°
• γ: 90°
• Cell volume: 1342.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes