Information card for entry 2231838

Structure parameters

• Chemical name: (<i>S</i>)-<i>N</i>-{1-[5-(4-Chlorobenzylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl}- 4-methylbenzenesulfonamide
• Formula: C18 H18 Cl N3 O3 S2
• Calculated formula: C18 H18 Cl N3 O3 S2
• SMILES: Clc1ccc(CSc2oc(nn2)[C@@H](NS(=O)(=O)c2ccc(cc2)C)C)cc1
• Title of publication: (<i>S</i>)-<i>N</i>-{1-[5-(4-Chlorobenzylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl}-4-methylbenzenesulfonamide
• Authors of publication: Syed, Tayyaba; Hameed, Shahid; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2793
• a: 5.5928 ± 0.0003 Å
• b: 17.5004 ± 0.0007 Å
• c: 20.1431 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1971.53 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes