Information card for entry 4129371

Structure parameters

• Formula: C18 H17 Br2 Cl O2
• Calculated formula: C18 H17 Br2 Cl O2
• SMILES: BrC[C@@](Cl)(CCc1ccccc1)COC(=O)c1ccc(Br)cc1
• 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: 8.6359 ± 0.0008 Å
• b: 10.3823 ± 0.0009 Å
• c: 11.5035 ± 0.001 Å
• α: 63.959 ± 0.003°
• β: 86.221 ± 0.003°
• γ: 74.14 ± 0.003°
• Cell volume: 889.68 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No