Information card for entry 2221942

Structure parameters

• Chemical name: (2<i>S</i>)-Methyl 2-(4-chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoate
• Formula: C12 H16 Cl N O4 S2
• Calculated formula: C12 H16 Cl N O4 S2
• SMILES: C(=O)([C@H](CCSC)NS(=O)(=O)c1ccc(cc1)Cl)OC
• Title of publication: (2<i>S</i>)-Methyl 2-(4-chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoate
• Authors of publication: Syed, Tayyaba; Hameed, Shahid; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1348
• a: 5.1814 ± 0.0003 Å
• b: 12.6089 ± 0.0008 Å
• c: 23.2137 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1516.59 ± 0.16 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: 0.0255
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes