Information card for entry 1553578

Structure parameters

• Formula: C11 H14 Br F O2
• Calculated formula: C11 H14 Br F O2
• SMILES: BrC[C@](O)(CO)c1cc(c(F)c(c1)C)C
• Title of publication: Catalytic enantioselective bromohydroxylation of aryl olefins with flexible functionalities
• Authors of publication: Li, Jing; Li, Zequan; Zhang, Xun; Xu, Bing; Shi, Yian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1084
• a: 5.651 ± 0.002 Å
• b: 16.364 ± 0.007 Å
• c: 38.4918 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3559 ± 2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0824
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No