Information card for entry 1569250

Structure parameters

• Formula: C23.5 H22.5 Cl1.5 O3 S2
• Calculated formula: C23.5 H22.5 Cl1.5 O3 S2
• SMILES: Cc1ccc(S/C(=C/S(=O)(=O)c2ccc(cc2)C)c2ccc(OC)cc2)cc1.ClC(Cl)Cl
• Title of publication: B(C₆F₅)₃-catalyzed regio- and stereoselective thiosulfonylation of terminal alkynes with thiosulfonates.
• Authors of publication: Qin, Wenjie; Ni, Qian; Jiao, Wenjun; Ma, Yuanhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 51
• Pages of publication: 7951 - 7954
• a: 9.9799 ± 0.0003 Å
• b: 15.196 ± 0.0006 Å
• c: 16.9612 ± 0.0007 Å
• α: 113.174 ± 0.004°
• β: 97.818 ± 0.003°
• γ: 97.371 ± 0.003°
• Cell volume: 2295.56 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No