Information card for entry 4517776

Structure parameters

• Formula: C23 H17 F6 N O4 S
• Calculated formula: C23 H17 F6 N O4 S
• Title of publication: Dual-Ligand-Enabled Ir(III)-Catalyzed Enantioselective C‒H Amidation for the Synthesis of Chiral Sulfoxides
• Authors of publication: Liu, Wentan; Yang, Wu; Zhu, Jiefeng; Guo, Yonghong; Wang, Na; Ke, Jie; Yu, Peiyuan; He, Chuan
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 7207 - 7215
• a: 5.5584 ± 0.0014 Å
• b: 14.559 ± 0.004 Å
• c: 27.412 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2218.3 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0784
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No