Information card for entry 1551279

Structure parameters

• Formula: C10 H8 Br F O
• Calculated formula: C10 H8 Br F O
• SMILES: Brc1cc2c(cc1)CC[C@H](C2=O)F
• Title of publication: Enantioselective photoredox dehalogenative protonation
• Authors of publication: Hou, Meimei; Lin, Lu; Chai, Xiangpei; Zhao, Xiaowei; Qiao, Baokun; Jiang, Zhiyong
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.8209 ± 0.0006 Å
• b: 6.9066 ± 0.0008 Å
• c: 8.6288 ± 0.0006 Å
• α: 90°
• β: 100.372 ± 0.007°
• γ: 90°
• Cell volume: 458.48 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No