Information card for entry 1519825

Structure parameters

• Formula: C5 H5 N O3
• Calculated formula: C5 H5 N O3
• SMILES: C(=O)(c1cc(C)no1)O
• Title of publication: 3-Methylisoxazole-5-carboxylic acid
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 370
• a: 6.2391 ± 0.0002 Å
• b: 13.8231 ± 0.0005 Å
• c: 6.4019 ± 0.0002 Å
• α: 90°
• β: 96.887 ± 0.002°
• γ: 90°
• Cell volume: 548.14 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No