Information card for entry 1553778

Structure parameters

• Formula: C17 H19 N O2 S
• Calculated formula: C17 H19 N O2 S
• SMILES: S(=O)(=O)(N1CC[C@H](C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Ir/BiphPHOX-catalyzed asymmetric hydrogenation of 3-substituted 2,5-dihydropyrroles and 2,5-dihydrothiophene 1,1-dioxides
• Authors of publication: Meng, Ke; Xia, Jingzhao; Wang, Yanzhao; Zhang, Xinghua; Yang, Guoqiang; Zhang, Wanbin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1601
• a: 11.3637 ± 0.0004 Å
• b: 6.0455 ± 0.0003 Å
• c: 11.3636 ± 0.0004 Å
• α: 90°
• β: 98.45°
• γ: 90°
• Cell volume: 772.2 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No