Information card for entry 4123191

Structure parameters

• Formula: C21 H23 Cl O4 S
• Calculated formula: C21 H23 Cl O4 S
• SMILES: Cl[C@@H]([C@]1(OC(=O)C[C@H]1c1sccc1)C(=O)OC(C)(C)C)Cc1ccccc1
• Title of publication: Enantioconvergent Synthesis of Functionalized γ-Butyrolactones via (3 + 2)-Annulation.
• Authors of publication: Goodman, C. Guy; Walker, Morgan M.; Johnson, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 122 - 125
• a: 11.5681 ± 0.0004 Å
• b: 12.5973 ± 0.0004 Å
• c: 13.5922 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1980.75 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0281
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No