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Information card for entry 7230046
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| Coordinates | 7230046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ethyl4-(4-nitrobenzoyl)isoxazole-3-carboxylate |
|---|---|
| Chemical name | ethyl4-(4-nitrobenzoyl)isoxazole-3-carboxylate |
| Formula | C13 H10 N2 O6 |
| Calculated formula | C13 H10 N2 O6 |
| SMILES | o1nc(c(C(=O)c2ccc(N(=O)=O)cc2)c1)C(=O)OCC |
| Title of publication | Development of methodologies for the regioselective synthesis of four series of regioisomer isoxazoles from β-enamino diketones |
| Authors of publication | Silva, Raí G. M.; da Silva, Michael J. V.; Jacomini, Andrey P.; Moura, Sidnei; Back, Davi F.; Basso, Ernani A.; Rosa, Fernanda A. |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 4773 |
| a | 7.3487 ± 0.0002 Å |
| b | 17.1804 ± 0.0004 Å |
| c | 10.4508 ± 0.0003 Å |
| α | 90° |
| β | 98.167 ± 0.001° |
| γ | 90° |
| Cell volume | 1306.07 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205690 (current) | 2018-01-26 | cif/ Adding structures of 7230043, 7230044, 7230045, 7230046 via cif-deposit CGI script. |
7230046.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.