Information card for entry 4102688

Structure parameters

• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O1C(=O)C[C@H]2[C@@H]1CC[C@]1([C@@H]2C(=O)C[C@@H]1C(=C)CCC=C(C)C)C.O1C(=O)C[C@@H]2[C@H]1CC[C@@]1([C@H]2C(=O)C[C@H]1C(=C)CCC=C(C)C)C
• Title of publication: Total Synthesis of (\±)-Aplykurodinone-1: Traceless Stereochemical Guidance
• Authors of publication: Yandong Zhang; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9928 - 9928
• a: 10.946 ± 0.0016 Å
• b: 15.7 ± 0.002 Å
• c: 10.6744 ± 0.0016 Å
• α: 90°
• β: 112.131 ± 0.002°
• γ: 90°
• Cell volume: 1699.3 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.0852
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No