Information card for entry 4038086

Structure parameters

• Formula: C27 H42 O7
• Calculated formula: C27 H42 O7
• SMILES: O(C(=O)C(C)(C)C)C[C@@H]1C[C@H]2[C@](O)([C@@H]1O)CC(=C[C@H]1[C@@]2(O)[C@H](C[C@@]2(OC(=O)C)[C@@H]1C2(C)C)C)C.O(C(=O)C(C)(C)C)C[C@H]1C[C@@H]2[C@@](O)([C@H]1O)CC(=C[C@@H]1[C@]2(O)[C@@H](C[C@]2(OC(=O)C)[C@H]1C2(C)C)C)C
• Title of publication: Total Synthesis of Prostratin, a Bioactive Tigliane Diterpenoid: Access to Multi-Stereocenter Cyclohexanes from a Phenol.
• Authors of publication: Tong, Guanghu; Ding, Zhengwei; Liu, Zhi; Ding, You-Song; Xu, Liang; Zhang, Hailong; Li, Pengfei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4813 - 4837
• a: 13.152 ± 0.002 Å
• b: 16.857 ± 0.003 Å
• c: 12.706 ± 0.002 Å
• α: 90°
• β: 107.727 ± 0.003°
• γ: 90°
• Cell volume: 2683.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No