Information card for entry 4514756

Structure parameters

• Formula: C25 H24 N O3 S
• Calculated formula: C25 H25 N O3 S
• SMILES: S(=O)(=O)(N1C(=O)c2c(C[C@H]1Cc1c(cccc1)C)c(ccc2)C)c1ccc(cc1)C
• 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: 9.162 ± 0.006 Å
• b: 10.694 ± 0.007 Å
• c: 22.484 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2203 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2507
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.2459
• Weighted residual factors for all reflections included in the refinement: 0.3088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No