Information card for entry 2211494

Structure parameters

• Chemical name: 2-Oxo-1,2-dihydropyridine-3-carboxylic acid
• Formula: C6 H5 N O3
• Calculated formula: C6 H5 N O3
• SMILES: c1(=O)c(ccc[nH]1)C(=O)O
• Title of publication: 2-Oxo-1,2-dihydropyridine-3-carboxylic acid
• Authors of publication: Long, Si-Hui; Siegler, Maxime; Li, Tong-Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5664 - o5665
• a: 3.64 ± 0.001 Å
• b: 11.584 ± 0.003 Å
• c: 13.565 ± 0.003 Å
• α: 90°
• β: 94.64 ± 0.01°
• γ: 90°
• Cell volume: 570.1 ± 0.2 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes