Information card for entry 1543684

Structure parameters

• Chemical name: 2-Amino-3-methylpyridinium 4-methoxybenzoate
• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: c1(ccc(cc1)C(=O)[O-])OC.c1ccc(c([nH+]1)N)C
• Title of publication: 2-Amino-3-methylpyridinium 4-methoxybenzoate
• Authors of publication: Sivakumar, P.; Devi, R. Niranjana; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161126
• a: 12.2526 ± 0.0008 Å
• b: 6.6872 ± 0.0003 Å
• c: 16.6376 ± 0.0012 Å
• α: 90°
• β: 103.836 ± 0.004°
• γ: 90°
• Cell volume: 1323.66 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1506
• 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