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Information card for entry 7157392
Preview
| Coordinates | 7157392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Phenyl trifluormethyl (methyl methoxyphenyl)imin fluorphenyl pyrazol |
|---|---|
| Chemical name | 1-Phenyl-3-trifluormethyl-4-(methyl-(2-methoxyphenyl)imin)-5-(4-fluorphenyl)-1H- |
| Formula | C24 H17 F4 N3 O |
| Calculated formula | C24 H17 F4 N3 O |
| SMILES | FC(F)(F)c1nn(c(c2ccc(F)cc2)c1/C=N/c1c(OC)cccc1)c1ccccc1 |
| 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 | 9.0678 ± 0.0004 Å |
| b | 10.6289 ± 0.0005 Å |
| c | 11.469 ± 0.0006 Å |
| α | 103.2 ± 0.002° |
| β | 92.95 ± 0.002° |
| γ | 110.44 ± 0.002° |
| Cell volume | 997.94 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
7157392.cif |
| 249314 | 2020-03-12 | cif/ Adding structures of 7157391, 7157392, 7157393 via cif-deposit CGI script. |
7157392.cif |
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