Information card for entry 2018603

Structure parameters

• Common name: chelidamic acid dimethyl ester monohydrate
• Chemical name: dimethyl 4-hydroxypyridine-2,6-dicarboxylate monohydrate
• Formula: C9 H11 N O6
• Calculated formula: C9 H11 N O6
• SMILES: COC(=O)c1cc(O)cc(n1)C(=O)OC.O
• 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: 17.241 ± 0.003 Å
• b: 6.1519 ± 0.0012 Å
• c: 20.71 ± 0.004 Å
• α: 90°
• β: 107.96 ± 0.03°
• γ: 90°
• Cell volume: 2089.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes