Information card for entry 1554297

Structure parameters

• Formula: C21 H22 N2 O2 S2
• Calculated formula: C21 H22 N2 O2 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)n1c2ccccc2c(C(C#N)CCC)c1SC
• Title of publication: Reductive ortho C–H cyanoalkylation of aryl(heteroaryl) sulfoxides: a general approach to α-aryl(heteroaryl) nitriles
• Authors of publication: Luo, Fan; Lu, Yu; Hu, Mengjie; Tian, Junsong; Zhang, Lei; Bao, Wangzhen; Yan, Chao; Huang, Xin; Wang, Zhi-Xiang; Peng, Bo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1756
• a: 9.0286 ± 0.0006 Å
• b: 24.083 ± 0.0016 Å
• c: 10.3285 ± 0.0007 Å
• α: 90°
• β: 114.965 ± 0.003°
• γ: 90°
• Cell volume: 2036 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No