Information card for entry 2208315

Structure parameters

• Chemical name: N,N-Dimethyl-1-phenylsulfonyl-1H-pyrrole-3-sulfonamide
• Formula: C12 H14 N2 O4 S2
• Calculated formula: C12 H14 N2 O4 S2
• SMILES: S(=O)(=O)(n1ccc(S(=O)(=O)N(C)C)c1)c1ccccc1
• Title of publication: <i>N</i>,<i>N</i>-Dimethyl-1-phenylsulfonyl-1<i>H</i>-pyrrole-3-sulfonamide
• Authors of publication: Grossie, David A.; Malwitz, David J.; Ketcha, Daniel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o980 - o982
• a: 8.1322 ± 0.0007 Å
• b: 11.1027 ± 0.0009 Å
• c: 16.0757 ± 0.0014 Å
• α: 90°
• β: 100.68 ± 0.002°
• γ: 90°
• Cell volume: 1426.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No