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Information card for entry 7157391
Preview
| Coordinates | 7157391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trifluoro-4-terc-butilamio-3-buten-2-ona |
|---|---|
| Chemical name | 1-(4-bromophenyl)-2-((tert-butylamino)methylene)-4,4,4-trifluorobutane-1,3-dione |
| Formula | C15 H15 Br F3 N O2 |
| Calculated formula | C15 H15 Br F3 N O2 |
| SMILES | Brc1ccc(C(=O)/C(C(=O)C(F)(F)F)=C/NC(C)(C)C)cc1 |
| Title of publication | 1,2-Addition to trifluoromethylated β-enamino diketones: regioselective synthesis of trifluoromethyl-containing azomethine pyrazoles and isoxazoles. |
| Authors of publication | Pianoski, Karlos Eduardo; Poletto, Julia; Vieira da Silva, Michael Jackson; Ascencio Camargo, Jeniffer Nascimento; Jacomini, Andrey Petita; Gonçalves, Davana Silva; Back, Davi Fernando; Moura, Sidnei; Rosa, Fernanda Andreia |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 2524 - 2537 |
| a | 16.298 ± 0.01 Å |
| b | 8.588 ± 0.006 Å |
| c | 12.152 ± 0.008 Å |
| α | 90° |
| β | 103.311 ± 0.017° |
| γ | 90° |
| Cell volume | 1655.2 ± 1.9 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.2237 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250364 (current) | 2020-04-05 | cif/ Updating files of 7157391, 7157392, 7157393 Original log message: Adding full bibliography for 7157391--7157393.cif. |
7157391.cif |
| 249314 | 2020-03-12 | cif/ Adding structures of 7157391, 7157392, 7157393 via cif-deposit CGI script. |
7157391.cif |
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