Information card for entry 2239928

Structure parameters

• Chemical name: 2-Amino-4-methylpyridin-1-ium (2<i>R</i>,3<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
• Formula: C10 H16 N2 O7
• Calculated formula: C10 H16 N2 O7
• SMILES: O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[nH+]1c(N)cc(cc1)C.O
• Title of publication: Crystal structure of 2-amino-4-methylpyridin-1-ium (2<i>R</i>,3<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
• Authors of publication: Jovita, J. V.; Sathya, S.; Usha, G.; Vasanthi, R.; Ramanand, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1036 - o1037
• a: 7.176 ± 0.003 Å
• b: 9.9359 ± 0.0018 Å
• c: 10.716 ± 0.002 Å
• α: 117.528 ± 0.005°
• β: 104.792 ± 0.007°
• γ: 91.701 ± 0.007°
• Cell volume: 645.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes