Information card for entry 7228712

Structure parameters

• Formula: C22 H20 O4 S2
• Calculated formula: C22 H20 O4 S2
• SMILES: S(=O)(=O)(/C=C(S(=O)(=O)c1ccc(cc1)C)\c1ccccc1)c1ccc(cc1)C
• Title of publication: Acid-mediated sulfonylation of arylethynylene bromides with sodium arylsulfinates: synthesis of (E)-1,2-bis(arylsulfonyl)ethylenes and arylacetylenic sulfones
• Authors of publication: Dai, Chenshu; Wang, Junqi; Deng, Siqi; Zhou, Candong; Zhang, Wenhe; Zhu, Qiuhua; Tang, Xiaodong
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 57
• Pages of publication: 36112
• a: 6.8674 ± 0.0003 Å
• b: 13.0958 ± 0.0006 Å
• c: 22.6828 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2039.96 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No