Information card for entry 7153670

Structure parameters

• Formula: C13 H14 Br2 O
• Calculated formula: C13 H14 Br2 O
• SMILES: Brc1c(Br)cc2C=C[C@@H]([C@H](c2c1)O)C(C)C.Brc1c(Br)cc2C=C[C@H]([C@@H](c2c1)O)C(C)C
• Title of publication: Platinum-catalyzed anti-stereocontrolled ring-opening of oxabicyclic alkenes with Grignard reagents.
• Authors of publication: Yang, Dingqiao; Liang, Ni
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2080 - 2086
• a: 12.698 ± 0.009 Å
• b: 15.704 ± 0.011 Å
• c: 15.785 ± 0.019 Å
• α: 108.667 ± 0.014°
• β: 96.252 ± 0.014°
• γ: 111.779 ± 0.01°
• Cell volume: 2675 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2821
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No