Information card for entry 4514326

Structure parameters

• Formula: C17 H13 Br F2 O2
• Calculated formula: C17 H13 Br F2 O2
• SMILES: c1(ccc(Br)cc1)/C=C/[C@@H](F)COC(=O)c1ccc(F)cc1
• Title of publication: Asymmetric Synthesis of Allylic Fluorides via Fluorination of Racemic Allylic Trichloroacetimidates Catalyzed by a Chiral Diene-Iridium Complex
• Authors of publication: Mixdorf, Jason C.; Sorlin, Alexandre M.; Zhang, Qi; Nguyen, Hien M.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 790
• a: 18.1462 ± 0.0018 Å
• b: 7.5224 ± 0.0007 Å
• c: 22.412 ± 0.002 Å
• α: 90°
• β: 92.604 ± 0.005°
• γ: 90°
• Cell volume: 3056.1 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No