Information card for entry 7159885

Structure parameters

• Formula: C13 H12 O2 S
• Calculated formula: C13 H12 O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1ccccc1
• Title of publication: Generation of sulfones utilizing β-sulfinyl esters as masked aryl sulfinates under redox-neutral conditions.
• Authors of publication: Zhang, Yixin; Yang, Zhu; Yang, Hongjun; Li, Xuefeng; Yang, Lu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 17
• Pages of publication: 3381 - 3385
• a: 13.0408 ± 0.0008 Å
• b: 7.8341 ± 0.0005 Å
• c: 11.5786 ± 0.0008 Å
• α: 90°
• β: 95.948 ± 0.006°
• γ: 90°
• Cell volume: 1176.54 ± 0.13 ų
• Cell temperature: 295.64 ± 0.1 K
• Ambient diffraction temperature: 295.64 ± 0.1 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: 0.105
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2493
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.945
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No