Information card for entry 4127801

Structure parameters

• Formula: C15 H30 O2
• Calculated formula: C15 H30 O2
• SMILES: O[C@@H]1[C@@H](CC[C@@H](C[C@@H](O)[C@H](CC1)C)C(C)C)C.O[C@H]1[C@H](CC[C@H](C[C@H](O)[C@@H](CC1)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: 15.14 ± 0.0003 Å
• b: 8.47783 ± 0.00014 Å
• c: 22.8203 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2929.08 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No