Information card for entry 4514328

Structure parameters

• Formula: C22 H27 F O2
• Calculated formula: C22 H27 F O2
• SMILES: c1cc(OC[C@@H](F)C=C)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CCC1=O)C
• 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: 5.9526 ± 0.0005 Å
• b: 9.1966 ± 0.0007 Å
• c: 33.092 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811.6 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No