Information card for entry 7160170

Structure parameters

• Formula: C16 H7 Cl2 F3 N2 O2
• Calculated formula: C16 H7 Cl2 F3 N2 O2
• Title of publication: I₂-catalyzed tandem sp³ C-H oxidation and annulation of aryl methyl ketones with amidoximes for the synthesis of 5-aroyl-1,2,4-oxadiazoles.
• Authors of publication: Punna, Shiva Kumar; Arockiaraj, Mariyaraj; Rajeshkumar, Venkatachalam
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 36
• Pages of publication: 7478 - 7484
• a: 7.695 ± 0.0005 Å
• b: 13.3275 ± 0.0011 Å
• c: 15.5682 ± 0.0014 Å
• α: 90°
• β: 93.638 ± 0.004°
• γ: 90°
• Cell volume: 1593.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No