Information card for entry 2226369

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 4-carboxybutanoate
• Formula: C11 H16 N2 O4
• Calculated formula: C11 H16 N2 O4
• SMILES: [nH+]1c(N)ccc(c1)C.O=C([O-])CCCC(=O)O
• Title of publication: 2-Amino-5-methylpyridinium 4-carboxybutanoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1841 - o1842
• a: 5.3159 ± 0.001 Å
• b: 14.383 ± 0.003 Å
• c: 15.625 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1194.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes