Information card for entry 2224215

Structure parameters

• Chemical name: 5-Methylisoxazole-4-carboxylic acid
• Formula: C5 H5 N O3
• Calculated formula: C5 H5 N O3
• SMILES: Cc1oncc1C(=O)O
• Title of publication: 5-Methylisoxazole-4-carboxylic acid
• Authors of publication: Wang, De-Cai; Xu, Wei; Wu, Wen-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3140
• a: 7.254 ± 0.0015 Å
• b: 6.47 ± 0.0013 Å
• c: 12.273 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 576 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0981
• 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