Information card for entry 4120754

Structure parameters

• Formula: C9 H10 Br2 O
• Calculated formula: C9 H10 Br2 O
• SMILES: Br[C@@H](CO)[C@H](Br)c1ccccc1
• Title of publication: Catalytic Enantioselective Dibromination of Allylic Alcohols
• Authors of publication: Dennis X. Hu; Grant M. Shibuya; Noah Z. Burns
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12960 - 12963
• a: 5.385 ± 0.0007 Å
• b: 11.9124 ± 0.0012 Å
• c: 15.931 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1021.9 ± 0.2 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: 0.0286
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No