Information card for entry 4035150

Structure parameters

• Formula: C22 H24 O4 S
• Calculated formula: C22 H24 O4 S
• SMILES: c1ccc(cc1)CS[C@@H]1[C@@H](OC(=O)[C@H]1C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Asymmetric Organocatalytic Sulfa-Michael Addition to Enone Diesters.
• Authors of publication: Fulton, Jennifer L.; Horwitz, Matthew A.; Bruske, Ericka L.; Johnson, Jeffrey S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3385 - 3391
• a: 5.7105 ± 0.0001 Å
• b: 16.0865 ± 0.0003 Å
• c: 21.9222 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2013.82 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No