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Information card for entry 7157393
Preview
| Coordinates | 7157393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trifluormethyl methoxyphenyl iminomethyl bromophenyl isoxal |
|---|---|
| Chemical name | 3-trifluormethyl-4-(2-methoxyphenyl)iminomethyl-5-(4-bromophenyl)-isoxal |
| Formula | C18 H12 Br F3 N2 O2 |
| Calculated formula | C18 H12 Br F3 N2 O2 |
| SMILES | Brc1ccc(c2onc(c2/C=N/c2c(OC)cccc2)C(F)(F)F)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 | 12.889 ± 0.002 Å |
| b | 5.2686 ± 0.001 Å |
| c | 25.153 ± 0.005 Å |
| α | 90° |
| β | 97.851 ± 0.006° |
| γ | 90° |
| Cell volume | 1692.1 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0921 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
7157393.cif |
| 249314 | 2020-03-12 | cif/ Adding structures of 7157391, 7157392, 7157393 via cif-deposit CGI script. |
7157393.cif |
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Users of the data should acknowledge the original authors of the
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