Information card for entry 4513976

Structure parameters

• Formula: C20 H21 Br O2
• Calculated formula: C20 H21 Br O2
• SMILES: Br[C@@H](C(=O)c1ccc(c2ccccc2)cc1)[C@@H]1OCCCCC1
• 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: 5.4678 ± 0.0005 Å
• b: 8.6283 ± 0.0004 Å
• c: 18.6625 ± 0.001 Å
• α: 90°
• β: 91.41 ± 0.007°
• γ: 90°
• Cell volume: 880.19 ± 0.1 ų
• Cell temperature: 269.85 ± 0.1 K
• Ambient diffraction temperature: 269.85 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No