Information card for entry 7247384

Structure parameters

• Formula: C25 H24 O3 S
• Calculated formula: C25 H24 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CC1(OC21c1c(cccc1)CCc1c2cccc1)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: 14.1955 ± 0.0011 Å
• b: 11.0133 ± 0.0009 Å
• c: 13.4688 ± 0.001 Å
• α: 90°
• β: 99.284 ± 0.007°
• γ: 90°
• Cell volume: 2078.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0788
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No