Information card for entry 2312860

Structure parameters

• Chemical name: 2-Amino-4-methoxy-6-methylpyrimidin-1-ium <i>N</i>-methylsulfamate
• Formula: C7 H14 N4 O4 S
• Calculated formula: C7 H14 N4 O4 S
• SMILES: S(=O)(=O)([O-])NC.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: 17.7574 ± 0.0004 Å
• b: 12.6802 ± 0.0003 Å
• c: 11.138 ± 0.0003 Å
• α: 90°
• β: 116.471 ± 0.001°
• γ: 90°
• Cell volume: 2244.98 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes