Information card for entry 4134268

Structure parameters

• Formula: C21 H32 O4
• Calculated formula: C21 H32 O4
• SMILES: O1C2(OCC1)[C@@H]1C(=C[C@@H](O)[C@@]31[C@@H](C2)[C@]1([C@H](CC3)[C@H]([C@@H](O)CC1)C)C)C.O1C2(OCC1)[C@H]1C(=C[C@H](O)[C@]31[C@H](C2)[C@@]1([C@@H](CC3)[C@@H]([C@H](O)CC1)C)C)C
• Title of publication: Total Synthesis of (-)-Rhodomollanol A.
• Authors of publication: Gao, Jianhong; Rao, Peirong; Xu, Kaixiang; Wang, Shuaifeng; Wu, Yufei; Ding, Hanfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 14.206 ± 0.0012 Å
• b: 10.1372 ± 0.0006 Å
• c: 14.5055 ± 0.0013 Å
• α: 90°
• β: 118.834 ± 0.011°
• γ: 90°
• Cell volume: 1829.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No