Information card for entry 4034273

Structure parameters

• Formula: C20 H14 Cl F O2 S
• Calculated formula: C20 H14 Cl F O2 S
• SMILES: Cl/C(=C/S(=O)(=O)c1ccc(F)cc1)c1ccc(cc1)c1ccccc1
• Title of publication: Cu-Catalyzed Photoredox Chlorosulfonation of Alkenes and Alkynes.
• Authors of publication: Alkan-Zambada, Murat; Hu, Xile
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4525 - 4533
• a: 9.3502 ± 0.0006 Å
• b: 9.7552 ± 0.0005 Å
• c: 18.8817 ± 0.0013 Å
• α: 91.916 ± 0.005°
• β: 92.417 ± 0.005°
• γ: 104.915 ± 0.005°
• Cell volume: 1661 ± 0.18 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No