Information card for entry 4104949

Structure parameters

• Formula: C21 H33 Br O6
• Calculated formula: C21 H33 Br O6
• SMILES: Br[C@@H]1C(O[C@H]2[C@@](O[C@@H]3[C@](O[C@@H](CC3)[C@@]3(OC(=O)OC3)C)(CC2)C)(CC1)C)(C)C
• Title of publication: Total Synthesis of ent-Dioxepandehydrothyrsiferol via a Bromonium-Initiated Epoxide-Opening Cascade
• Authors of publication: Jessica Tanuwidjaja; Sze-Sze Ng; Timothy F. Jamison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12084 - 12085
• a: 10.5972 ± 0.0011 Å
• b: 13.1485 ± 0.0013 Å
• c: 16.0477 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2236 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No