Information card for entry 7159721

Structure parameters

• Formula: C14 H12 Cl2 O S
• Calculated formula: C14 H12 Cl2 O S
• SMILES: c1c(ccc(c1Cl)Cl)CS(c1ccc(cc1)C)=O
• Title of publication: Electro-oxidative coupling of Bunte salts with aryldiazonium tetrafluoroborates: a benign access to unsymmetrical sulfoxides.
• Authors of publication: Kumar, Saurabh; Chand, Shiv; Singh, Krishna Nand
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 850 - 856
• a: 5.7326 ± 0.0005 Å
• b: 16.7916 ± 0.0019 Å
• c: 14.3441 ± 0.0012 Å
• α: 90°
• β: 92.205 ± 0.009°
• γ: 90°
• Cell volume: 1379.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0169
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No