Information card for entry 7159568

Structure parameters

• Formula: C22 H20 O3 S2
• Calculated formula: C22 H20 O3 S2
• SMILES: S(=O)(/C(=C/S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccc(C)cc1
• 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: 10.264 ± 0.003 Å
• b: 8.475 ± 0.002 Å
• c: 22.934 ± 0.006 Å
• α: 90°
• β: 94.71 ± 0.03°
• γ: 90°
• Cell volume: 1988.2 ± 0.9 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• 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: 0.1266
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No