Information card for entry 4127804

Structure parameters

• Formula: C20 H34 O3
• Calculated formula: C20 H34 O3
• SMILES: O[C@@]12[C@H]3C=C([C@@H](O)[C@@H]1[C@@H](CC[C@H]2C)[C@@H](CC[C@@H]3C(C)C)C)CO
• 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: 8.8017 ± 0.0006 Å
• b: 25.5888 ± 0.0014 Å
• c: 8.8696 ± 0.0007 Å
• α: 90°
• β: 112.309 ± 0.009°
• γ: 90°
• Cell volume: 1848.1 ± 0.2 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 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: 0.0864
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No