Information card for entry 4127849

Structure parameters

• Formula: C20 H19 F N2 O S
• Calculated formula: C20 H19 F N2 O S
• Title of publication: Stereodivergent Construction of Tertiary Fluorides in Vicinal Stereogenic Pairs by Allylic Substitution with Iridium and Copper Catalysts.
• Authors of publication: He, Zhi-Tao; Jiang, Xingyu; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13066 - 13073
• a: 6.30661 ± 0.00005 Å
• b: 8.76884 ± 0.00007 Å
• c: 31.4352 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1738.42 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No