Information card for entry 4514758

Structure parameters

• Formula: C23 H21 N O5 S
• Calculated formula: C23 H21 N O5 S
• SMILES: S(=O)(=O)(N1[C@H](c2cc(OC)ccc2)c2cc(OC)ccc2C1=O)c1ccc(C)cc1
• Title of publication: Catalytic Asymmetric Carbonylation of Prochiral Sulfonamides via C‒H Desymmetrization
• Authors of publication: Bai, Xing-Feng; Mu, Qiu-Chao; Xu, Zheng; Yang, Ke-Fang; Li, Li; Zheng, Zhan-Jiang; Xia, Chun-Gu; Xu, Li-Wen
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1431
• a: 8.9405 ± 0.0014 Å
• b: 10.0639 ± 0.0017 Å
• c: 23.127 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2080.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No