Information card for entry 4129373

Structure parameters

• Formula: C8 H14 Br Cl O2
• Calculated formula: C8 H14 Br Cl O2
• SMILES: Br[C@H]([C@](Cl)(CO)C)CCC(=O)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: 7.9216 ± 0.0003 Å
• b: 7.4237 ± 0.0003 Å
• c: 8.8915 ± 0.0004 Å
• α: 90°
• β: 100.751 ± 0.0011°
• γ: 90°
• Cell volume: 513.71 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0158
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No