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Information card for entry 7160457
Preview
| Coordinates | 7160457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-(4-bromophenyl)-4-phenyl-4H-1,2,4-oxadiazin-5(6H)-one |
|---|---|
| Chemical name | UBJ-1124 |
| Formula | C15 H11 Br N2 O2 |
| Calculated formula | C15 H11 Br N2 O2 |
| Title of publication | Copper-catalyzed N-arylation of 1,2,4-oxadiazin-5(6H)-ones by diaryliodonium salts |
| Authors of publication | Presnukhina, Sofia; Baykova, Svetlana O.; Chukanova, Elizaveta A.; Metalnikova, Nadezhda; Baykov, Sergey; Soldatova, Natalia S.; Postnikov, Pavel S.; Boyarskiy, Vadim |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 5.7761 ± 0.0003 Å |
| b | 9.185 ± 0.0004 Å |
| c | 12.8929 ± 0.0004 Å |
| α | 105.632 ± 0.003° |
| β | 92.203 ± 0.003° |
| γ | 100.013 ± 0.004° |
| Cell volume | 646.05 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0424 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298636 (current) | 2025-03-28 | cif/ Adding structures of 7160455, 7160456, 7160457, 7160458 via cif-deposit CGI script. |
7160457.cif |
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Users of the data should acknowledge the original authors of the
structural data.