Information card for entry 4127799

Structure parameters

• Formula: C15 H28 O
• Calculated formula: C15 H28 O
• SMILES: O[C@H]1[C@H](CC/C=C(/CC[C@@H](C1)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: 5.29465 ± 0.00006 Å
• b: 19.8691 ± 0.0002 Å
• c: 39.0839 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4111.62 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1002
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No