Information card for entry 4038095

Structure parameters

• Formula: C27 H38 N2 O4
• Calculated formula: C27 H38 N2 O4
• SMILES: c1ccccc1N1C(C)(C)[C@@H]2[C@H]([C@@]([C@H](CC2=N1)C)([C@@H]1[C@H]([C@H]2[C@@H](C1)COC(C)(C)O2)O)O)C=C.c1ccccc1N1C(C)(C)[C@H]2[C@@H]([C@]([C@@H](CC2=N1)C)([C@H]1[C@@H]([C@@H]2[C@H](C1)COC(C)(C)O2)O)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: 32.983 ± 0.005 Å
• b: 19.298 ± 0.003 Å
• c: 31.32 ± 0.004 Å
• α: 90°
• β: 98.677 ± 0.002°
• γ: 90°
• Cell volume: 19707 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No