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Information card for entry 1547133
Preview
| Coordinates | 1547133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 Br N O4 |
|---|---|
| Calculated formula | C17 H20 Br N O4 |
| SMILES | Brc1ccc(C2(OC(=O)C=C(N2)CCCC)C(=O)OCC)cc1 |
| Title of publication | Rhodium- and Non-Metal-Catalyzed Approaches for the Conversion of Isoxazol-5-ones to 2,3-Dihydro-6H-1,3-oxazin-6-ones. |
| Authors of publication | Jurberg, Igor D.; Davies, Huw M. L. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5158 - 5161 |
| a | 6.3863 ± 0.0003 Å |
| b | 12.2125 ± 0.0006 Å |
| c | 12.3641 ± 0.0003 Å |
| α | 100.937 ± 0.003° |
| β | 101.585 ± 0.004° |
| γ | 103.902 ± 0.004° |
| Cell volume | 887.81 ± 0.07 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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 |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547133.cif |
| 202816 | 2017-11-07 | cif/ Updating files of 1547133 Original log message: Adding full bibliography for 1547133.cif. |
1547133.cif |
| 200800 | 2017-09-13 | cif/ Adding structures of 1547133 via cif-deposit CGI script. |
1547133.cif |
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Users of the data should acknowledge the original authors of the
structural data.