Information card for entry 2231513

Structure parameters

• Chemical name: <i>N</i>-{(2<i>S</i>)-3-Hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]- 1-phenyl-2-butyl}-4-methylbenzenesulfonamide
• Formula: C20 H23 N3 O3 S3
• Calculated formula: C20 H23 N3 O3 S3
• SMILES: S(c1sc(nn1)C)C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: <i>N</i>-{(2<i>S</i>)-3-Hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenyl-2-butyl}-4-methylbenzenesulfonamide
• Authors of publication: Gomes, Claudia R. B.; Vasconcelos, Thatyana R. A.; Junior, Walcimar T. Vellasco; Cunico, Wilson; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2447 - o2448
• a: 5.042 ± 0.0002 Å
• b: 18.484 ± 0.0008 Å
• c: 22.965 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2140.25 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes