Information card for entry 2232832

Structure parameters

• Chemical name: <i>N</i>-(4-Chloro-2-nitrophenyl)-5-methylisoxazole-4-carboxamide
• Formula: C11 H8 Cl N3 O4
• Calculated formula: C11 H8 Cl N3 O4
• SMILES: Clc1ccc(NC(=O)c2cnoc2C)c(N(=O)=O)c1
• Title of publication: <i>N</i>-(4-Chloro-2-nitrophenyl)-5-methylisoxazole-4-carboxamide
• Authors of publication: Wang, De-Cai; Huang, Liang-Cheng; Liu, Zhu-Yun; Wei, Ping; Ou-yang, Ping-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3332
• a: 5.387 ± 0.0011 Å
• b: 23.537 ± 0.005 Å
• c: 9.46 ± 0.0019 Å
• α: 90°
• β: 99.86 ± 0.03°
• γ: 90°
• Cell volume: 1181.8 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes