Information card for entry 4131603

Structure parameters

• Formula: C18 H24 O4
• Calculated formula: C18 H24 O4
• SMILES: O1C(=O)[C@H]2[C@H]([C@@H]([C@]3(C(=O)C[C@H]([C@@H]1[C@@H]23)C(C)C)C)/C=C/C)C=O
• Title of publication: Enantioselective Total Synthesis of (-)-Pavidolide B.
• Authors of publication: Zhang, Peng-Peng; Yan, Zhi-Ming; Li, Yuan-He; Gong, Jian-Xian; Yang, Zhen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 40
• Pages of publication: 13989 - 13992
• a: 11.5612 ± 0.0002 Å
• b: 6.2572 ± 0.0001 Å
• c: 11.9279 ± 0.0002 Å
• α: 90°
• β: 108.933 ± 0.002°
• γ: 90°
• Cell volume: 816.19 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No