Information card for entry 7103498

Structure parameters

• Formula: C17 H28 O3 S2
• Calculated formula: C17 H28 O3 S2
• SMILES: S(C(=O)C([C@H]1[C@@H](C(=O)CC1)C)C(=O)SC(C)(C)C)C(C)(C)C
• Title of publication: Tandem conjugate addition-elimination reaction promoted by chiral pyrrolidinyl sulfonamide (CPS).
• Authors of publication: Xu, Junye; Fu, Xiao; Low, Ruijuan; Goh, Yong-Peng; Jiang, Zhiyong; Tan, Choon-Hong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 5526 - 5528
• a: 9.7296 ± 0.0018 Å
• b: 11.309 ± 0.002 Å
• c: 11.78 ± 0.002 Å
• α: 65.152 ± 0.004°
• β: 68.166 ± 0.004°
• γ: 64.564 ± 0.004°
• Cell volume: 1032.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No