Information card for entry 7160455

Structure parameters

• Common name: 3-(4-fluorophenyl)-4-phenyl-4H-1,2,4-oxadiazin-5(6H)-one
• Chemical name: UBJ-1072
• Formula: C15 H11 F N2 O2
• Calculated formula: C15 H11 F 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: 9.1769 ± 0.0003 Å
• b: 7.4272 ± 0.0002 Å
• c: 18.6039 ± 0.0006 Å
• α: 90°
• β: 101.568 ± 0.003°
• γ: 90°
• Cell volume: 1242.26 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0486
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0548
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No