Information card for entry 2015961

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate
• Formula: C13 H17 N3 O6
• Calculated formula: C13 H17 N3 O6
• SMILES: O(c1nc([nH+]c(OC)c1)N)C.[O-]C(=O)c1ccc(O)cc1.O
• Title of publication: Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate, 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate monohydrate and 2-amino-4,6-dimethoxypyrimidinium hydrogen (2<i>R</i>,3<i>R</i>)-tartrate 2-amino-4,6-dimethoxypyrimidine
• Authors of publication: Kaliyaperumal Thanigaimani; Packianathan Thomas Muthiah; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o295 - o300
• a: 6.971 ± 0.0002 Å
• b: 10.9014 ± 0.0003 Å
• c: 18.3749 ± 0.0006 Å
• α: 90°
• β: 93.631 ± 0.002°
• γ: 90°
• Cell volume: 1393.57 ± 0.07 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: 0.0781
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes