Information card for entry 1515662

Structure parameters

• Formula: C16 H15 Br O
• Calculated formula: C16 H15 Br O
• SMILES: BrC[C@](C(=O)c1ccccc1)(c1ccccc1)C
• Title of publication: Enantioselective bromination/semipinacol rearrangement for the synthesis of β-bromoketones containing an all-α-carbon quaternary center
• Authors of publication: Li, Hui; Zhang, Fu-Min; Tu, Yong-Qiang; Zhang, Qing-Wei; Chen, Zhi-Min; Chen, Zhi-Hua; Li, Jian
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1839
• a: 12.363 ± 0.005 Å
• b: 6.388 ± 0.003 Å
• c: 17.867 ± 0.008 Å
• α: 90°
• β: 98.728 ± 0.004°
• γ: 90°
• Cell volume: 1394.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0925
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No