Information card for entry 1543660

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 2-(3-methylphenyl)acetate
• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: c1(cc(ccc1)C)CC(=O)[O-].c1(cc(cc[nH+]1)C)N
• Title of publication: 2-Amino-4-methylpyridinium 2-(3-methylphenyl)acetate
• Authors of publication: Sivakumar, P.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161098
• a: 8.3253 ± 0.0004 Å
• b: 9.5065 ± 0.0005 Å
• c: 9.5909 ± 0.0005 Å
• α: 85.526 ± 0.003°
• β: 70.885 ± 0.003°
• γ: 78.863 ± 0.003°
• Cell volume: 703.62 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1495
• 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