Information card for entry 7216986

Structure parameters

• Chemical name: N-(3-hydroxypyridine)-N'-(2-nitrophenyl)oxamide
• Formula: C16 H17 N5 O6
• Calculated formula: C16 H17 N5 O6
• SMILES: N(C(=O)C(=O)Nc1ccccc1N(=O)=O)c1ncccc1O.N(C)(C)C=O
• Title of publication: Further insight into three center hydrogen bonding. Participation in tautomeric equilibria of heterocyclic amides
• Authors of publication: Padilla-Martínez, Itzia I.; Martínez-Martínez, Francisco J.; García-Báez, Efrén V.; Torres-Valencia, J. Martín; Rojas-Lima, Susana; Höpfl, Herbert
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1817
• a: 7.2193 ± 0.0004 Å
• b: 14.6988 ± 0.0007 Å
• c: 16.6931 ± 0.0008 Å
• α: 90°
• β: 91.325 ± 0.0001°
• γ: 90°
• Cell volume: 1770.92 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.0922
• Goodness-of-fit parameter for all reflections: 1.181
• Goodness-of-fit parameter for significantly intense reflections: 1.589
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No