Information card for entry 1543987

Structure parameters

• Chemical name: 2-Amino-3-methylpyridinium 3,4-dimethoxybenzoate
• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: c1ccc(c([nH+]1)N)C.c1(ccc(c(c1)OC)OC)C(=O)[O-]
• Title of publication: 2-Amino-3-methylpyridinium 3,4-dimethoxybenzoate
• 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: 8
• Pages of publication: x161332
• a: 11.6972 ± 0.0008 Å
• b: 6.6637 ± 0.0005 Å
• c: 19.2325 ± 0.0017 Å
• α: 90°
• β: 103 ± 0.002°
• γ: 90°
• Cell volume: 1460.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes