Information card for entry 7159569

Structure parameters

• Formula: C22 H19 F O3 S2
• Calculated formula: C22 H19 F O3 S2
• SMILES: S(=O)(/C(=C/S(=O)(=O)c1ccc(cc1)C)c1ccc(F)cc1)c1ccc(cc1)C
• Title of publication: Trace water in a BF₃·OEt₂ system: a facile access to sulfinyl alkenylsulfones from alkynes and sodium sulfinates.
• Authors of publication: Yu, Shi-Wei; Chen, Zu-Jia; Chen, Zhao-Hua; Chen, Si-Hong; Yang, Kai; Xu, Wen-Jin; Wang, Zhao-Yang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 38
• Pages of publication: 7776 - 7781
• a: 8.4367 ± 0.0009 Å
• b: 10.2011 ± 0.0007 Å
• c: 24.4853 ± 0.0015 Å
• α: 101.895 ± 0.006°
• β: 92.033 ± 0.007°
• γ: 91.343 ± 0.007°
• Cell volume: 2059.7 ± 0.3 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No