Information card for entry 4517774

Structure parameters

• Formula: C21 H17 Br2 N O2 S
• Calculated formula: C21 H17 Br2 N O2 S
• SMILES: Brc1ccc(CS(=O)Cc2c(NC(=O)c3ccccc3)cc(Br)cc2)cc1
• 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: 5.2215 ± 0.0013 Å
• b: 7.9597 ± 0.0019 Å
• c: 23.385 ± 0.006 Å
• α: 87.72 ± 0.008°
• β: 86.471 ± 0.008°
• γ: 89.947 ± 0.007°
• Cell volume: 969.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No