Information card for entry 7119603

Structure parameters

• Formula: C15 H14 O S
• Calculated formula: C15 H14 O S
• SMILES: C(=C\c1ccc(C)cc1)/S(c1ccccc1)=O
• Title of publication: Sulfoxidation of alkenes and alkynes with NFSI as a radical initiator and selective oxidant.
• Authors of publication: Zhang, Yuexia; Wong, Zeng Rong; Wu, Xingxing; Lauw, Sherman J. L.; Huang, Xuan; Webster, Richard D.; Chi, Yonggui Robin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 184 - 187
• a: 5.7303 ± 0.0001 Å
• b: 7.7701 ± 0.0002 Å
• c: 27.8613 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1240.52 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No