Information card for entry 4132355

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: O1C(=O)[C@@]23[C@H](C[C@@H]1[C@H]1[C@@H]2c2c(c(c(OC)cc2CC3)C)C1=O)C.O1C(=O)[C@]23[C@@H](C[C@H]1[C@@H]1[C@H]2c2c(c(c(OC)cc2CC3)C)C1=O)C
• 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: 14.5021 ± 0.0003 Å
• b: 7.1154 ± 0.0001 Å
• c: 16.3667 ± 0.0003 Å
• α: 90°
• β: 115.269 ± 0.001°
• γ: 90°
• Cell volume: 1527.25 ± 0.05 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273.15 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: 0.0385
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No