Information card for entry 2312861

Structure parameters

• Chemical name: 2-Amino-4-methoxy-6-methylpyrimidin-1-ium 4-hydroxybenzoate
• Formula: C13 H15 N3 O4
• Calculated formula: C13 H15 N3 O4
• SMILES: O=C([O-])c1ccc(O)cc1.O(c1nc([nH+]c(c1)C)N)C
• Title of publication: Structure, intermolecular interactions and charge-density distribution of 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and 4-hydroxybenzoic acid: a combined experimental and theoretical study.
• Authors of publication: Balasubramanian, Hemalatha; Vallapandian, Veerapandian; Poomani, Kumaradhas
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 273 - 281
• a: 14.7425 ± 0.0003 Å
• b: 7.4527 ± 0.0002 Å
• c: 25.2333 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2772.42 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes