Information card for entry 4129372

Structure parameters

• Formula: C10 H16.5 Br Cl O1.25
• Calculated formula: C10 H16.5 Br Cl O1.25
• SMILES: Br[C@H]1[C@](Cl)(CC[C@@H](C1)C(=C)C)CO.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: 16.4144 ± 0.0011 Å
• b: 23.4402 ± 0.0015 Å
• c: 5.9992 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2308.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No