Information card for entry 1547015

Structure parameters

• Formula: C22 H18 O4 S2
• Calculated formula: C22 H18 O4 S2
• SMILES: c12cc(ccc1cc(c1c2cccc1)S(=O)(=O)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Regioselective C-H Sulfanylation of Aryl Sulfoxides by Means of Pummerer-Type Activation.
• Authors of publication: Kawashima, Hitomi; Yanagi, Tomoyuki; Wu, Chien-Chi; Nogi, Keisuke; Yorimitsu, Hideki
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4552 - 4555
• a: 13.878 ± 0.004 Å
• b: 19.159 ± 0.005 Å
• c: 7.189 ± 0.002 Å
• α: 90°
• β: 104.662 ± 0.009°
• γ: 90°
• Cell volume: 1849.2 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No