Information card for entry 4128312

Structure parameters

• Formula: C21 H32 O4
• Calculated formula: C21 H32 O4
• SMILES: O[C@]12[C@@H](CC[C@@H]3[C@H]1C(=O)C(=C[C@H]2[C@@H](C(C)C)CC[C@H]3C)C(=O)OC)C
• Title of publication: Asymmetric Total Synthesis of (-)-Vinigrol.
• Authors of publication: Min, Long; Lin, Xiaohong; Li, Chuang-Chuang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 15773 - 15778
• a: 9.1839 ± 0.0004 Å
• b: 10.4178 ± 0.0005 Å
• c: 19.8431 ± 0.0008 Å
• α: 90°
• β: 99.184 ± 0.001°
• γ: 90°
• Cell volume: 1874.17 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No