Information card for entry 4513977

Structure parameters

• Formula: C16 H15 Br O2
• Calculated formula: C16 H15 Br O2
• SMILES: Br[C@H]([C@H](OC)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Catalytic Asymmetric Intra- and Intermolecular Haloetherification of Enones: An Efficient Approach to (−)-Centrolobine
• Authors of publication: Zhou, Pengfei; Cai, Yunfei; Zhong, Xia; Luo, Weiwei; Kang, Tengfei; Li, Jun; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 7778
• a: 8.8973 ± 0.0003 Å
• b: 6.9477 ± 0.0003 Å
• c: 12.2822 ± 0.0005 Å
• α: 90°
• β: 100.56 ± 0.004°
• γ: 90°
• Cell volume: 746.37 ± 0.05 ų
• Cell temperature: 293.28 ± 0.1 K
• Ambient diffraction temperature: 293.28 ± 0.1 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: 0.07
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No