Information card for entry 7119604

Structure parameters

• Formula: C14 H11 Cl O S
• Calculated formula: C14 H11 Cl O S
• SMILES: c1cc(ccc1/C=C/S(c1ccccc1)=O)Cl
• 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: 26.557 ± 0.004 Å
• b: 5.7283 ± 0.0009 Å
• c: 8.4734 ± 0.0014 Å
• α: 90°
• β: 105.676 ± 0.003°
• γ: 90°
• Cell volume: 1241.1 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No