Information card for entry 2020204

Structure parameters

• Common name: sulfameter III
• Chemical name: 4-Amino-<i>N</i>-(5-methoxypyrimidin-2-yl)benzenesulfonamide
• Formula: C11 H12 N4 O3 S
• Calculated formula: C11 H12 N4 O3 S
• SMILES: S(=O)(=O)(Nc1ncc(OC)cn1)c1ccc(N)cc1
• Title of publication: Hirshfeld surface analysis of sulfameter (polymorph III), sulfameter dioxane monosolvate and sulfameter tetrahydrofuran monosolvate, all at 296K
• Authors of publication: Tailor, Sanjay M.; Patel, Urmila H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• a: 8.356 ± 0.0003 Å
• b: 26.8244 ± 0.001 Å
• c: 11.8293 ± 0.0004 Å
• α: 90°
• β: 109.73 ± 0.001°
• γ: 90°
• Cell volume: 2495.82 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes