Information card for entry 7129213

Structure parameters

• Formula: C13 H10 Cl F2 N O2 S
• Calculated formula: C13 H10 Cl F2 N O2 S
• SMILES: c1(cc(ccc1C(F)(F)S(=O)(=O)c1ccccc1)Cl)N
• Title of publication: C–H Electrophilic (phenylsulfonyl)difluoromethylation of (hetero)arenes with a newly designed reagent
• Authors of publication: Nobile, Enzo; Castanheiro, Thomas; Besset, Tatiana
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 7.67 ± 0.003 Å
• b: 14.031 ± 0.006 Å
• c: 12.61 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1357.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P b 21 a
• Hall space group symbol: P -2a -2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No