Information card for entry 1554296

Structure parameters

• Formula: C23 H24 N2 O4 S2
• Calculated formula: C23 H24 N2 O4 S2
• SMILES: C1COC(CCC(C#N)c2c(c3ccccc3n2S(=O)(=O)c2ccc(C)cc2)SC)O1
• 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: 12.143 ± 0.003 Å
• b: 10.204 ± 0.002 Å
• c: 18.499 ± 0.004 Å
• α: 90°
• β: 94.972 ± 0.012°
• γ: 90°
• Cell volume: 2283.5 ± 0.9 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: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No