Information card for entry 4515484

Structure parameters

• Chemical name: YSB-!
• Formula: C23 H22 N2 O4 S2
• Calculated formula: C23 H22 N2 O4 S2
• SMILES: S(=O)(=O)(c1ccccc1)N(S(=O)(=O)c1ccccc1)CC[C@H](c1ccc(cc1)C)C#N
• Title of publication: Copper-Catalyzed Asymmetric Aminocyanation of Arylcyclopropanes for Synthesis of γ-Amino Nitriles
• Authors of publication: Yang, Shengbiao; Wang, Lihong; Zhang, Hongwei; Liu, Chunyang; Zhang, Linli; Wang, Xiaomin; Zhang, Ge; Li, Yan; Zhang, Qian
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 716
• a: 9.0036 ± 0.0009 Å
• b: 10.9036 ± 0.0011 Å
• c: 11.9944 ± 0.0012 Å
• α: 103.063 ± 0.005°
• β: 98.741 ± 0.005°
• γ: 91.068 ± 0.005°
• Cell volume: 1132 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No