Information card for entry 2233794

Structure parameters

• Chemical name: 2-(3-Aminopyridinium-1-yl)-3-carboxypropanoate monohydrate
• Formula: C9 H12 N2 O5
• Calculated formula: C9 H12 N2 O5
• SMILES: [O-]C(=O)C([n+]1cc(N)ccc1)CC(=O)O.O
• Title of publication: 2-(3-Aminopyridinium-1-yl)-3-carboxypropanoate monohydrate
• Authors of publication: Millán Corrales, Guadalupe; Morales-Morales, David; Hernández-Ortega, Simón; Campos-Gaxiola, José J.; Cruz Enríquez, Adriana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o853
• a: 7.4939 ± 0.0008 Å
• b: 19.446 ± 0.002 Å
• c: 7.0227 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1023.39 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes