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Information card for entry 1547590
Preview
Coordinates | 1547590.cif |
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Original paper (by DOI) | HTML |
Chemical name | Ethyl 5-amino-3-(fluoro(trifluoromethoxy)methyl)isoxazole-4-carboxylate |
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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 |
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