Information card for entry 4038089

Structure parameters

• Formula: C25 H40 O5
• Calculated formula: C25 H40 O5
• SMILES: CC1(C)OC[C@H]2[C@H]([C@@]([C@H](C2)[C@@]2([C@H](CC(=O)[C@H]([C@H]2C=C)C(C)C)C)O)(CC(=C)C)O)O1.CC1(C)OC[C@@H]2[C@@H]([C@]([C@@H](C2)[C@]2([C@@H](CC(=O)[C@@H]([C@@H]2C=C)C(C)C)C)O)(CC(=C)C)O)O1
• 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: 11.6702 ± 0.0002 Å
• b: 18.6897 ± 0.0003 Å
• c: 21.5803 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4706.93 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No