Information card for entry 2018600

Structure parameters

• Common name: chelidamic acid methanol monosolvate
• Chemical name: 4-hydroxypyridine-2,6-dicarboxylic acid methanol monosolvate
• Formula: C8 H9 N O6
• Calculated formula: C8 H9 N O6
• SMILES: [nH+]1c(cc(cc1C(=O)O)O)C(=O)[O-].CO
• Title of publication: Pseudopolymorphs of chelidamic acid and its dimethyl ester
• Authors of publication: Tutughamiarso, Maya; Pisternick, Thorsten; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o344 - o350
• a: 5.8256 ± 0.0005 Å
• b: 12.5648 ± 0.0012 Å
• c: 12.7464 ± 0.0011 Å
• α: 90°
• β: 100.303 ± 0.007°
• γ: 90°
• Cell volume: 917.96 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes