Information card for entry 2236396

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 6-oxo-1,6-dihydropyridine-2-carboxylate
• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: O=c1[nH]c(ccc1)C(=O)[O-].[nH+]1c(N)ccc(C)c1
• Title of publication: 2-Amino-5-methylpyridinium 6-oxo-1,6-dihydropyridine-2-carboxylate
• Authors of publication: Thanigaimani, Kaliyaperumal; Farhadikoutenaei, Abbas; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3151 - o3152
• a: 11.7093 ± 0.0006 Å
• b: 10.4594 ± 0.0006 Å
• c: 11.459 ± 0.0006 Å
• α: 90°
• β: 119.203 ± 0.001°
• γ: 90°
• Cell volume: 1225.03 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes