Information card for entry 2239412

Structure parameters

• Chemical name: Methyl 3-phenylisoxazole-5-carboxylate
• Formula: C11 H9 N O3
• Calculated formula: C11 H9 N O3
• SMILES: COC(=O)c1onc(c1)c1ccccc1
• Title of publication: Methyl 3-phenylisoxazole-5-carboxylate
• Authors of publication: Wang, Li; Li, Ya-jun; Li, Yao-dong; Zhang, Wei; Xu, Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o250
• a: 12.2275 ± 0.0018 Å
• b: 13.604 ± 0.002 Å
• c: 5.8746 ± 0.0009 Å
• α: 90°
• β: 97.011 ± 0.003°
• γ: 90°
• Cell volume: 969.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0848
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes