Information card for entry 4038084

Structure parameters

• Formula: C23 H36 O6
• Calculated formula: C23 H36 O6
• SMILES: O1C(OC[C@H]2[C@@H]1[C@H](O)[C@H](C2)[C@]1(O)[C@H](C[C@@]2(OC(=O)C)C([C@@H]2[C@H]1C=C)(C)C)C)(C)C.O1C(OC[C@@H]2[C@H]1[C@@H](O)[C@@H](C2)[C@@]1(O)[C@@H](C[C@]2(OC(=O)C)C([C@H]2[C@@H]1C=C)(C)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: 7.3636 ± 0.001 Å
• b: 27.079 ± 0.004 Å
• c: 11.2689 ± 0.0015 Å
• α: 90°
• β: 95.314 ± 0.002°
• γ: 90°
• Cell volume: 2237.3 ± 0.5 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: 0.0665
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No