Information card for entry 4129374

Structure parameters

• Formula: C7 H12 Br Cl O2
• Calculated formula: C7 H12 Br Cl O2
• SMILES: Br[C@]1([C@@H](Cl)CO[C@@H](O)CC1)C
• Title of publication: Catalytic chemo-, regio-, and enantioselective bromochlorination of allylic alcohols.
• Authors of publication: Hu, Dennis X.; Seidl, Frederick J.; Bucher, Cyril; Burns, Noah Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 11
• Pages of publication: 3795 - 3798
• a: 6.1762 ± 0.0007 Å
• b: 6.3096 ± 0.0008 Å
• c: 23.492 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 915.47 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0169
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No