Information card for entry 4102618

Structure parameters

• Formula: C21 H22 Br2 O2
• Calculated formula: C21 H22 Br2 O2
• SMILES: Br[C@@H]1[C@@]2(O[C@@](C[C@H]2OCc2ccccc2)(C[C@H]1Br)c1ccccc1)C
• Title of publication: Enantioselective Preparation of 8-Oxabicyclo[3.2.1]octane Derivatives via Asymmetric [3+2]-Cycloaddition of Platinum-Containing Carbonyl Ylides with Vinyl Ethers
• Authors of publication: Kento Ishida; Hiroyuki Kusama; Nobuharu Iwasawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8842 - 8843
• a: 7.1406 ± 0.0003 Å
• b: 24.5387 ± 0.0011 Å
• c: 11.2924 ± 0.0006 Å
• α: 90°
• β: 98.649 ± 0.002°
• γ: 90°
• Cell volume: 1956.16 ± 0.16 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.728
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No