Information card for entry 2235004

Structure parameters

• Common name: sulfamethazine 4-nitrobenzoic acid (1:1) adduct
• Chemical name: 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide‒4-nitrobenzoic acid (1/1)
• Formula: C19 H19 N5 O6 S
• Calculated formula: C19 H19 N5 O6 S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N)cc1.OC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide‒4-nitrobenzoic acid (1/1)
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1649 - o1650
• a: 8.3483 ± 0.0003 Å
• b: 13.8354 ± 0.0006 Å
• c: 17.9813 ± 0.0008 Å
• α: 90.81 ± 0.004°
• β: 92.841 ± 0.004°
• γ: 96.09 ± 0.004°
• Cell volume: 2062.22 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes