Information card for entry 2018601

Structure parameters

• Common name: dimethylammonium chelidamate
• Chemical name: dimethylammonium 6-carboxy-4-hydroxypyridine-2-carboxylate
• Formula: C9 H12 N2 O5
• Calculated formula: C9 H12 N2 O5
• SMILES: n1c(cc(cc1C(=O)O)O)C(=O)[O-].[nH+]1c(cc(cc1C(=O)[O-])O)C(=O)[O-].C[NH2+]C.C[NH2+]C
• 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: 7.3688 ± 0.0008 Å
• b: 11.1416 ± 0.0012 Å
• c: 14.3584 ± 0.0015 Å
• α: 69.025 ± 0.008°
• β: 79.438 ± 0.009°
• γ: 72.455 ± 0.009°
• Cell volume: 1045.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes