Information card for entry 1556142

Structure parameters

• Formula: C12 H18 N2 O3 S
• Calculated formula: C12 H18 N2 O3 S
• SMILES: CC([C@H]1[C@@H](c2ccc(cc2)OC)NS(=O)(=O)N1)C
• Title of publication: Enantioselective synthesis of 3,4-disubstituted cis- and trans-1,2,5-thiadiazolidine-1,1-dioxides as precursors for chiral 1,2-diamines.
• Authors of publication: Schüttler, Christian; Li-Böhmer, Zhen; Harms, Klaus; von Zezschwitz, Paultheo
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 800 - 803
• a: 5.1292 ± 0.0003 Å
• b: 8.5021 ± 0.0006 Å
• c: 28.173 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.6 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0272
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No