Information card for entry 4038094

Structure parameters

• Formula: C22 H30 O4
• Calculated formula: C22 H30 O4
• SMILES: COc1cc(c(cc1)[C@@H]1[C@]([C@H]2[C@@H](C1)COC(C)(C)O2)(CC(=C)C)O)C=C.COc1cc(c(cc1)[C@H]1[C@@]([C@@H]2[C@H](C1)COC(C)(C)O2)(CC(=C)C)O)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: 13.1931 ± 0.0007 Å
• b: 9.645 ± 0.0005 Å
• c: 15.711 ± 0.0008 Å
• α: 90°
• β: 98.127 ± 0.001°
• γ: 90°
• Cell volume: 1979.11 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0422
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No