Information card for entry 4038090

Structure parameters

• Formula: C25 H40 O6
• Calculated formula: C25 H40 O6
• SMILES: O[C@]1([C@H]2OC(OC[C@H]2C[C@H]1[C@]1(O)[C@@H](C=C)[C@@]2(OC2(C)C)[C@@H](O)C[C@H]1C)(C)C)CC(=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: 8.674 ± 0.001 Å
• b: 11.5004 ± 0.0013 Å
• c: 23.904 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2384.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.676
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No