Information card for entry 2210482

Structure parameters

• Chemical name: 2-Amino-4,6-dimethoxypyrimidin-1-ium 1-methyl-5-sulfamoyl-1<i>H</i>-pyrazole-4-carboxylate
• Formula: C11 H16 N6 O6 S
• Calculated formula: C11 H16 N6 O6 S
• SMILES: n1(ncc(c1S(=O)(=O)N)C(=O)[O-])C.[nH+]1c(nc(OC)cc1OC)N
• Title of publication: 2-Amino-4,6-dimethoxypyrimidin-1-ium 1-methyl-5-sulfamoyl-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Liu, Y.-F; Xia, H.-T; Li, S.-A
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4623 - o4625
• a: 22.843 ± 0.01 Å
• b: 10.484 ± 0.005 Å
• c: 13.921 ± 0.006 Å
• α: 90°
• β: 104.411 ± 0.007°
• γ: 90°
• Cell volume: 3229 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1244
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes