Information card for entry 2231949

Structure parameters

• Chemical name: 5-Methyl-1,2-oxazole-3-carboxylic acid
• Formula: C5 H5 N O3
• Calculated formula: C5 H5 N O3
• SMILES: o1nc(C(=O)O)cc1C
• Title of publication: 5-Methyl-1,2-oxazole-3-carboxylic acid
• Authors of publication: Pan, Mei-Ling; Luo, Yang-Hui; Li, Jin-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2545
• a: 4.9125 ± 0.001 Å
• b: 5.6909 ± 0.0011 Å
• c: 10.464 ± 0.002 Å
• α: 82.21 ± 0.03°
• β: 79.72 ± 0.03°
• γ: 78.96 ± 0.03°
• Cell volume: 280.95 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes