Information card for entry 7160458

Structure parameters

• Chemical name: 3-(4-(trifluoromethyl)phenyl)-4H-1,2,4-oxadiazin-5(6H)-one
• Formula: C10 H7 F3 N2 O2
• Calculated formula: C10 H7 F3 N2 O2
• Title of publication: Copper-catalyzed <i>N</i>-arylation of 1,2,4-oxadiazin-5(6<i>H</i>)-ones by diaryliodonium salts.
• Authors of publication: Presnukhina, Sofia I.; Baykova, Svetlana O.; Chukanova, Elizaveta A.; Metalnikova, Nadezhda M.; Baykov, Sergey V.; Soldatova, Natalia S.; Postnikov, Pavel S.; Boyarskiy, Vadim P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 4217 - 4225
• a: 8.2385 ± 0.0003 Å
• b: 11.3733 ± 0.0003 Å
• c: 12.0528 ± 0.0004 Å
• α: 116.505 ± 0.003°
• β: 94.639 ± 0.003°
• γ: 100.632 ± 0.003°
• Cell volume: 976.03 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0471
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No