Information card for entry 1551261

Structure parameters

• Chemical name: Sulfamethoxazole bromide
• Formula: C10 H12 Br N3 O3 S
• Calculated formula: C10 H12 Br N3 O3 S
• SMILES: [Br-].S(=O)(=O)(Nc1noc(c1)C)c1ccc([NH3+])cc1
• Title of publication: Sulfamethoxazole salts: crystal structures, conformations and solubility
• Authors of publication: de Moura Oliveira, Carlos H.; C. de Melo, Cristiane; Doriguetto, Antonio C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 10250
• a: 14.2076 ± 0.0008 Å
• b: 12.707 ± 0.0006 Å
• c: 15.2817 ± 0.0009 Å
• α: 90°
• β: 92.703 ± 0.005°
• γ: 90°
• Cell volume: 2755.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 6
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No