Information card for entry 7160169

Structure parameters

• Formula: C14 H13 Cl N2 O3
• Calculated formula: C14 H13 Cl N2 O3
• 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: 6.9833 ± 0.0006 Å
• b: 7.9155 ± 0.0007 Å
• c: 24.658 ± 0.002 Å
• α: 90°
• β: 91.509 ± 0.005°
• γ: 90°
• Cell volume: 1362.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No