Information card for entry 2023259

Structure parameters

• Common name: Sulfamethoxazolium methyl sulfate monohydrate
• Chemical name: 4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate
• Formula: C11 H17 N3 O8 S2
• Calculated formula: C11 H17 N3 O8 S2
• SMILES: c1cc(ccc1[NH3+])S(=O)(=O)Nc1cc(on1)C.[O-]S(=O)(=O)OC.O
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methylsulfate monohydrate
• Authors of publication: Moroni, Aldana B.; Bottoso, Tiago; Lionello, Diego F.; Vega, Daniel R.; Kaufman, Teodoro S.; Calvo, Natalia L.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 5.8838 ± 0.0008 Å
• b: 11.6532 ± 0.0015 Å
• c: 12.3276 ± 0.0016 Å
• α: 84.722 ± 0.006°
• β: 78.442 ± 0.005°
• γ: 81.94 ± 0.005°
• Cell volume: 818.14 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No