Information card for entry 2231985

Structure parameters

• Chemical name: 2-Amino-4,6-dimethoxypyrimidin-1-ium <i>p</i>-toluenesulfonate
• Formula: C13 H17 N3 O5 S
• Calculated formula: C13 H17 N3 O5 S
• SMILES: O(c1[nH+]c(N)nc(OC)c1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: 2-Amino-4,6-dimethoxypyrimidin-1-ium <i>p</i>-toluenesulfonate
• Authors of publication: Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2679 - o2680
• a: 15.2116 ± 0.0002 Å
• b: 12.1422 ± 0.0002 Å
• c: 8.3497 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1542.21 ± 0.04 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes