Information card for entry 4514327

Structure parameters

• Formula: C14 H18 F N O2 S
• Calculated formula: C14 H18 F N O2 S
• 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: 6.1963 ± 0.0006 Å
• b: 13.8442 ± 0.0013 Å
• c: 8.5199 ± 0.0009 Å
• α: 90°
• β: 101.713 ± 0.005°
• γ: 90°
• Cell volume: 715.64 ± 0.12 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No