Information card for entry 4129370

Structure parameters

• Formula: C12 H16 Br Cl O
• Calculated formula: C12 H16 Br Cl O
• 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: 13.4404 ± 0.0018 Å
• b: 6.0532 ± 0.0008 Å
• c: 31.206 ± 0.004 Å
• α: 90°
• β: 98.199 ± 0.003°
• γ: 90°
• Cell volume: 2512.9 ± 0.6 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: 0.049
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No