Information card for entry 2200988

Structure parameters

• Chemical name: 4-methyl-N-(prop-2-ynyl)-N-(1H-pyrrol-2-ylmethyl)-benzenesulfonamide.
• Formula: C15 H16 N2 O2 S
• Calculated formula: C15 H16 N2 O2 S
• SMILES: S(=O)(=O)(N(Cc1[nH]ccc1)CC#C)c1ccc(cc1)C
• Title of publication: 4-Methyl-<i>N</i>-(prop-2-ynyl)-<i>N</i>-(1<i>H</i>-pyrrol-2-ylmethyl)benzenesulfonamide
• Authors of publication: Bats, Jan W.; Weyrauch, Jan P.; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o290 - o292
• a: 15.926 ± 0.004 Å
• b: 8.345 ± 0.004 Å
• c: 10.955 ± 0.003 Å
• α: 90°
• β: 99.5 ± 0.04°
• γ: 90°
• Cell volume: 1436 ± 0.9 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1457
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes