Information card for entry 4134265

Structure parameters

• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: O1[C@@H]2[C@H]1C([C@]1(O)[C@@H]2[C@@]2(O[C@@H]3[C@@]4([C@H]2C[C@H](O)[C@@H]4C(=C3)C)C[C@H]1O)C)(C)C.O1[C@H]2[C@@H]1C([C@@]1(O)[C@H]2[C@]2(O[C@H]3[C@]4([C@@H]2C[C@@H](O)[C@H]4C(=C3)C)C[C@@H]1O)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: 8.585 ± 0.003 Å
• b: 9.649 ± 0.003 Å
• c: 10.848 ± 0.004 Å
• α: 99.192 ± 0.019°
• β: 101.842 ± 0.019°
• γ: 99.459 ± 0.017°
• Cell volume: 849.9 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No