Information card for entry 2222233

Structure parameters

• Chemical name: 2-Amino-4,6-dimethylpyrimidine‒benzoic acid (1/1)
• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: OC(=O)c1ccccc1.n1c(nc(cc1C)C)N
• Title of publication: 2-Amino-4,6-dimethylpyrimidine‒benzoic acid (1/1)
• Authors of publication: Meng, A-Lan; Huang, Jun-E; Zheng, Bin; Li, Zhen-Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1595
• a: 6.7019 ± 0.0009 Å
• b: 7.6466 ± 0.001 Å
• c: 25.285 ± 0.003 Å
• α: 90°
• β: 91.36 ± 0.002°
• γ: 90°
• Cell volume: 1295.4 ± 0.3 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: 0.0916
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes