Information card for entry 4130734

Structure parameters

• Chemical name: (3aS,7aS)-3a-Benzyl-6,6-dimethylhexahydrobenzofuran-2,4-dione
• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: O1C(=O)C[C@@]2(C(=O)CC(C[C@H]12)(C)C)Cc1ccccc1
• Title of publication: Diastereodivergent Construction of Bicyclic γ-Lactones via Enantioselective Ketone Hydroacylation.
• Authors of publication: Wu, Xuesong; Chen, Zhiwei; Bai, Yu-Bin; Dong, Vy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12013 - 12016
• a: 5.8192 ± 0.0001 Å
• b: 8.5684 ± 0.0002 Å
• c: 29.2539 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1458.64 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No