Information card for entry 4021464

Structure parameters

• Formula: C20 H30 O5
• Calculated formula: C20 H30 O5
• SMILES: [C@@H]12[C@H](CC[C@@]([C@@H]1[C@H]1CC(=O)CCCC(=O)[C@@H]2O1)(C)OC(=O)C)C(C)C
• Title of publication: A General Route toward the Synthesis of the Cladiellin Skeleton Utilizing a SmI~2~-Mediated Cyclization
• Authors of publication: Gary A. Molander; Barbara Czakó; David J. St. Jean, Jr.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1172 - 1180
• a: 7.0506 ± 0.0012 Å
• b: 11.0911 ± 0.0019 Å
• c: 25.228 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1972.8 ± 0.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No