Information card for entry 1553577

Structure parameters

• Formula: C15 H15 Br O2
• Calculated formula: C15 H15 Br O2
• SMILES: BrC[C@](O)(CO)c1ccc(cc1)c1ccccc1
• 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: 7.813 ± 0.004 Å
• b: 5.321 ± 0.003 Å
• c: 15.394 ± 0.008 Å
• α: 90°
• β: 91.594 ± 0.008°
• γ: 90°
• Cell volume: 639.7 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No