Information card for entry 4133587

Structure parameters

• Formula: C18 H16 N2 O4 S2
• Calculated formula: C18 H16 N2 O4 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)CC(=C=CC#N)C)c1ccccc1
• Title of publication: Copper-Catalyzed Radical 1,4-Difunctionalization of 1,3-Enynes with Alkyl Diacyl Peroxides and N-Fluorobenzenesulfonimide.
• Authors of publication: Zhu, Xiaotao; Deng, Weili; Chiou, Mong-Feng; Ye, Changqing; Jian, Wujun; Zeng, Yuehua; Jiao, Yihang; Ge, Liang; Li, Yajun; Zhang, Xinhao; Bao, Hongli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 548 - 559
• a: 8.1317 ± 0.0002 Å
• b: 16.5366 ± 0.0004 Å
• c: 13.5858 ± 0.0003 Å
• α: 90°
• β: 99.897 ± 0.001°
• γ: 90°
• Cell volume: 1799.7 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No