Information card for entry 4119011

Structure parameters

• Formula: C15 H20 Br2 O2
• Calculated formula: C15 H20 Br2 O2
• SMILES: Br[C@H](C#C)[C@@H]1O[C@@H]2[C@@H](O[C@@H]([C@@H](Br)CC=CC2)CC)C1
• Title of publication: Concise Substrate-Controlled Asymmetric Total Syntheses of Dioxabicyclic Marine Natural Products with 2,10-Dioxabicyclo-[7.3.0]dodecene and 2,9-Dioxabicyclo[6.3.0]undecene Skeletons
• Authors of publication: Mi Jung Kim; Te-ik Sohn; Deukjoon Kim; Robert S. Paton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20178 - 20188
• a: 5.1865 ± 0.0001 Å
• b: 20.1756 ± 0.0003 Å
• c: 7.4953 ± 0.0001 Å
• α: 90°
• β: 104.071 ± 0.001°
• γ: 90°
• Cell volume: 760.78 ± 0.02 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No