Information card for entry 4134267

Structure parameters

• Formula: C21 H26 O5
• Calculated formula: C21 H26 O5
• SMILES: O=C1C[C@H]2C(=C1C)CC[C@@]13[C@@H]4[C@]2(O[C@H]3[C@@H]2O[C@@]2([C@H]1C1(OCCO1)C4)C)C.O=C1C[C@@H]2C(=C1C)CC[C@]13[C@H]4[C@@]2(O[C@@H]3[C@H]2O[C@]2([C@@H]1C1(OCCO1)C4)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: 7.8133 ± 0.0002 Å
• b: 13.3461 ± 0.0004 Å
• c: 16.8714 ± 0.0005 Å
• α: 90°
• β: 90.194 ± 0.001°
• γ: 90°
• Cell volume: 1759.29 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0553
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No