Information card for entry 2216289

Structure parameters

• Common name: 2-amino-4,6-dimethoxy pyrimidinium salicylate
• Chemical name: 2-amino-4,6-dimethoxypyrimidinium salicylate
• Formula: C13 H15 N3 O5
• Calculated formula: C13 H15 N3 O5
• SMILES: O(c1nc([nH+]c(OC)c1)N)C.O=C([O-])c1c(O)cccc1
• Title of publication: Hydrogen-bonding patterns in 2-amino-4,6-dimethoxypyrimidinium salicylate
• Authors of publication: Kaliyaperumal Thanigaimani; Packianathan Thomas Muthiah; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4555 - o4556
• a: 9.1071 ± 0.0003 Å
• b: 14.7657 ± 0.0006 Å
• c: 12.2829 ± 0.0006 Å
• α: 90°
• β: 123.465 ± 0.003°
• γ: 90°
• Cell volume: 1377.9 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0693
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes