Information card for entry 4130732

Structure parameters

• Chemical name: (3aR,7aS)-3a-(3,4-Dimethoxyphenyl)hexahydrobenzofuran-2,4-dione
• Formula: C16 H18 O5
• Calculated formula: C16 H18 O5
• SMILES: O1C(=O)C[C@@]2(C(=O)CCC[C@H]12)c1cc(OC)c(OC)cc1
• 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: 6.6302 ± 0.0002 Å
• b: 7.9041 ± 0.0002 Å
• c: 26.5947 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1393.72 ± 0.07 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 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: 0.0284
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No