Information card for entry 4038093

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O1[C@@]23CC(=O)C[C@H](C)[C@@]2(O)[C@H]2CCC[C@@]12CC=C3.O1[C@]23CC(=O)C[C@@H](C)[C@]2(O)[C@@H]2CCC[C@]12CC=C3
• 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: 7.8382 ± 0.0005 Å
• b: 16.7731 ± 0.0011 Å
• c: 9.7678 ± 0.0006 Å
• α: 90°
• β: 101.18 ± 0.001°
• γ: 90°
• Cell volume: 1259.81 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No