Information card for entry 4038242

Structure parameters

• Formula: C17 H15 F2 N O S
• Calculated formula: C17 H15 F2 N O S
• Title of publication: Visible-Light-Induced, Catalyst-Free Radical Cross-Coupling Cyclization of <i>N</i>-Allylbromodifluoroacetamides with Disulfides or Diselenides.
• Authors of publication: Ye, Zhi-Peng; Xia, Peng-Ju; Liu, Fang; Hu, Yuan-Zhuo; Song, Dan; Xiao, Jun-An; Huang, Ping; Xiang, Hao-Yue; Chen, Xiao-Qing; Yang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 8
• Pages of publication: 5670 - 5682
• a: 7.7803 ± 0.0005 Å
• b: 10.9236 ± 0.0008 Å
• c: 18.3596 ± 0.0014 Å
• α: 90°
• β: 102.166 ± 0.002°
• γ: 90°
• Cell volume: 1525.32 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1613
• Residual factor for significantly intense reflections: 0.1262
• Weighted residual factors for significantly intense reflections: 0.4134
• Weighted residual factors for all reflections included in the refinement: 0.4429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No