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Information card for entry 7159889
Preview
| Coordinates | 7159889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 Br N O3 |
|---|---|
| Calculated formula | C19 H18 Br N O3 |
| SMILES | Brc1cccc2OC3(C(=NOC(C3)(C)C)c12)c1ccc(OC)cc1 |
| Title of publication | 3-Halo-5,6-dihydro-4<i>H</i>-1,2-oxazine <i>N</i>-oxides as synthetic equivalents of unsaturated nitrile oxides in the [3 + 2]-cycloaddition with arynes: synthesis of substituted 3-vinyl-1,2-benzisoxazoles. |
| Authors of publication | Lukoyanov, Alexander A.; Aksenova, Svetlana A.; Tabolin, Andrey A.; Sukhorukov, Alexey Yu |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2024 |
| Journal volume | 22 |
| Journal issue | 18 |
| Pages of publication | 3615 - 3621 |
| a | 8.15719 ± 0.00007 Å |
| b | 16.7171 ± 0.00015 Å |
| c | 12.13404 ± 0.00008 Å |
| α | 90° |
| β | 92.339 ± 0.0007° |
| γ | 90° |
| Cell volume | 1653.27 ± 0.02 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.034 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| 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 |
|---|---|---|---|
| 293268 (current) | 2024-07-05 | cif/ Updating files of 7159888, 7159889 Original log message: Adding full bibliography for 7159888--7159889.cif. |
7159889.cif |
| 291170 | 2024-04-11 | cif/ Adding structures of 7159888, 7159889 via cif-deposit CGI script. |
7159889.cif |
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Users of the data should acknowledge the original authors of the
structural data.