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Information card for entry 1547590
Preview
| Coordinates | 1547590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 5-amino-3-(fluoro(trifluoromethoxy)methyl)isoxazole-4-carboxylate |
|---|---|
| Formula | C8 H8 F4 N2 O4 |
| Calculated formula | C8 H8 F4 N2 O4 |
| SMILES | c1(c(c(C(OC(F)(F)F)F)no1)C(=O)OCC)N |
| Title of publication | Fluoroalkyl Amino Reagents for the Introduction of the Fluoro(trifluoromethoxy)methyl Group onto Arenes and Heterocycles. |
| Authors of publication | Schmitt, Etienne; Bouvet, Sébastien; Pégot, Bruce; Panossian, Armen; Vors, Jean-Pierre; Pazenok, Sergii; Magnier, Emmanuel; Leroux, Frédéric R |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4960 - 4963 |
| a | 8.8731 ± 0.0013 Å |
| b | 9.0666 ± 0.0013 Å |
| c | 15.314 ± 0.002 Å |
| α | 91.196 ± 0.004° |
| β | 99.999 ± 0.003° |
| γ | 115.544 ± 0.003° |
| Cell volume | 1088.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.2389 |
| Residual factor for significantly intense reflections | 0.1115 |
| Weighted residual factors for significantly intense reflections | 0.1872 |
| Weighted residual factors for all reflections included in the refinement | 0.231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1547590.cif |
| 201741 | 2017-10-05 | cif/ Adding structures of 1547590 via cif-deposit CGI script. |
1547590.cif |
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Users of the data should acknowledge the original authors of the
structural data.