Information card for entry 4132354

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: O1C(=O)[C@]23[C@H]4c5c(c(c(O)cc5CC3)C)C[C@H]4[C@H]1C[C@@H]2C.O1C(=O)[C@@]23[C@@H]4c5c(c(c(O)cc5CC3)C)C[C@@H]4[C@@H]1C[C@H]2C
• Title of publication: Total Synthesis of (±)-Cephanolides B and C via a Palladium-Catalyzed Cascade Cyclization and Late-Stage sp³ C-H Bond Oxidation.
• Authors of publication: Xu, Lun; Wang, Chao; Gao, Ziwei; Zhao, Yu-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5653 - 5658
• a: 7.5021 ± 0.0005 Å
• b: 18.2651 ± 0.0011 Å
• c: 10.4008 ± 0.0006 Å
• α: 90°
• β: 99.019 ± 0.002°
• γ: 90°
• Cell volume: 1407.57 ± 0.15 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.0452
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No