Information card for entry 2203713

Structure parameters

• Chemical name: (4-Oxo-1,4-dihydropyridin-1-yl)acetic acid
• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: OC(=O)CN1C=CC(=O)C=C1
• Title of publication: (4-Oxo-1,4-dihydropyridin-1-yl)acetic acid
• Authors of publication: Shan Gao; Zhu-Yan Zhang; Li-Hua Huo; Jing-Gui Zhao; Zain, Sharifuddin M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1006 - o1008
• a: 4.7413 ± 0.0017 Å
• b: 9.595 ± 0.005 Å
• c: 15.069 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 685.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes