Information card for entry 2234859

Structure parameters

• Chemical name: 5-Methyl-<i>N</i>-[2-(trifluoromethyl)phenyl]isoxazole-4-carboxamide
• Formula: C12 H9 F3 N2 O2
• Calculated formula: C12 H9 F3 N2 O2
• SMILES: N(c1ccccc1C(F)(F)F)C(=O)c1c(onc1)C
• Title of publication: 5-Methyl-<i>N</i>-[2-(trifluoromethyl)phenyl]isoxazole-4-carboxamide
• Authors of publication: Wang, De-Cai; Qiu, Jiang-Kai; Zhu, Hai-Xi; Wei, Ping; Ou-Yang, Ping-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1450
• a: 15.839 ± 0.003 Å
• b: 8.326 ± 0.0017 Å
• c: 9.425 ± 0.0019 Å
• α: 90°
• β: 101.29 ± 0.03°
• γ: 90°
• Cell volume: 1218.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1257
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes