Information card for entry 4515716

Structure parameters

• Formula: C15 H11 F3 O2 S2
• Calculated formula: C15 H11 F3 O2 S2
• SMILES: S(=O)(=O)(c1ccccc1)/C=C(/SC(F)F)c1ccc(F)cc1
• Title of publication: Atom Transfer Radical Addition to Alkynes and Enynes: A Versatile Gold/Photoredox Approach to Thio-Functionalized Vinylsulfones
• Authors of publication: Li, Haoyu; Cheng, Zengrui; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8237
• a: 11.7791 ± 0.0011 Å
• b: 5.8649 ± 0.0005 Å
• c: 21.894 ± 0.002 Å
• α: 90°
• β: 92.863 ± 0.001°
• γ: 90°
• Cell volume: 1510.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 3.5
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No