Information card for entry 1553777

Structure parameters

• Formula: C10 H12 O2 S
• Calculated formula: C10 H12 O2 S
• SMILES: C1C[C@H](CS1(=O)=O)c1ccccc1
• 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: 5.7817 ± 0.0012 Å
• b: 8.2558 ± 0.001 Å
• c: 19.972 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 953.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No