Information card for entry 4127803

Structure parameters

• Formula: C21 H34 O4
• Calculated formula: C21 H34 O4
• SMILES: O(C(=O)[C@@]1(O)C=C2[C@H](CC[C@H]([C@@H]3CC[C@H]([C@@]2(O)[C@@H]3C1)C)C)C(C)C)C
• Title of publication: Scalable Total Synthesis of (-)-Vinigrol.
• Authors of publication: Yu, Xuerong; Xiao, Lianghong; Wang, Zechun; Luo, Tuoping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3440 - 3443
• a: 8.82878 ± 0.00014 Å
• b: 8.60788 ± 0.00012 Å
• c: 13.17393 ± 0.00018 Å
• α: 90°
• β: 103.457 ± 0.0015°
• γ: 90°
• Cell volume: 973.69 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.04
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No