Information card for entry 4127805

Structure parameters

• Formula: C20 H32 O
• Calculated formula: C20 H32 O
• SMILES: OCC1=C[C@@H]2[C@@H]3[C@H](C1)[C@@H](CC[C@H]3C)[C@@H](CC[C@@H]2C(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: 15.6672 ± 0.0001 Å
• b: 15.6672 ± 0.0001 Å
• c: 6.9521 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1477.85 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No