Information card for entry 4514324

Structure parameters

• Formula: C18 H17 F O2
• Calculated formula: C18 H17 F O2
• SMILES: C1OC(O[C@H]1[C@H](F)C=C)(c1ccccc1)c1ccccc1
• 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: 5.7745 ± 0.0004 Å
• b: 15.6042 ± 0.0012 Å
• c: 16.0104 ± 0.0012 Å
• α: 90°
• β: 94.458 ± 0.001°
• γ: 90°
• Cell volume: 1438.28 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No