Information card for entry 4134237

Structure parameters

• Formula: C21 H22 Cl F3 N O2
• Calculated formula: C21 H20 Cl F3 N O2
• SMILES: FC(F)(F)C(=O)[O-].[Cl-].[NH+]1c2c(C3(C=1c1ccccc1)CCCCC3)cccc2
• Title of publication: Oxidation of Non-Activated Anilines to Generate N-Aryl Nitrenoids.
• Authors of publication: Deng, Tianning; Mazumdar, Wrickban; Ford, Russell; Jana, Navendu; Izar, Ragda; Wink, Donald J.; Driver, Tom G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.358 ± 0.002 Å
• b: 10.445 ± 0.003 Å
• c: 12.247 ± 0.003 Å
• α: 101.79 ± 0.006°
• β: 108.779 ± 0.006°
• γ: 110.077 ± 0.005°
• Cell volume: 995.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1248
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No