Information card for entry 7247383

Structure parameters

• Formula: C23 H19 N O3 S
• Calculated formula: C23 H19 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C#N)CC(C(=O)c1ccccc1)(c1ccccc1)C
• Title of publication: Electrochemical synthesis of γ-keto sulfones containing a β-quaternary carbon center via 1,2-migration
• Authors of publication: Xia, Wen; Yang, Yawen; Zhang, Xiaohui; Hu, Liangzhen; Xiong, Yan
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 8273 - 8279
• a: 8.9531 ± 0.0003 Å
• b: 9.9751 ± 0.0003 Å
• c: 11.6032 ± 0.0003 Å
• α: 81.655 ± 0.003°
• β: 89.531 ± 0.002°
• γ: 72.972 ± 0.003°
• Cell volume: 979.7 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0455
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No