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Information card for entry 7061224
Preview
| Coordinates | 7061224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(2-fluoro-6-(trifluoromethyl)phenyl)-6-(trifluoromethyl)thiazolo[5,4-c]isoquinoline |
|---|---|
| Formula | C18 H7 F7 N2 S |
| Calculated formula | C18 H7 F7 N2 S |
| SMILES | s1c(nc2c3cccc(C(F)(F)F)c3cnc12)c1c(F)cccc1C(F)(F)F |
| Title of publication | Straightforward synthesis of thiazolo[5,4-c]isoquinolines from dithiooxamide and 2-halobenzaldehydes |
| Authors of publication | Costa, Letícia D.; Guieu, Samuel; Faustino, Maria do Amparo F.; Tomé, Augusto C. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2022 |
| Journal volume | 46 |
| Journal issue | 8 |
| Pages of publication | 3602 - 3615 |
| a | 8.139 ± 0.002 Å |
| b | 37.12 ± 0.006 Å |
| c | 10.902 ± 0.002 Å |
| α | 90° |
| β | 95.83 ± 0.02° |
| γ | 90° |
| Cell volume | 3276.7 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1641 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292638 (current) | 2024-06-28 | cif/7: Fixing Z values and formulae |
7061224.cif |
| 273382 | 2022-03-05 | cif/ Updating files of 7061219, 7061220, 7061221, 7061222, 7061223, 7061224, 7061225, 7061226, 7061227, 7061228, 7061229, 7061230 Original log message: Adding full bibliography for 7061219--7061230.cif. |
7061224.cif |
| 272178 | 2022-01-21 | cif/ Adding structures of 7061219, 7061220, 7061221, 7061222, 7061223, 7061224, 7061225, 7061226, 7061227, 7061228, 7061229, 7061230 via cif-deposit CGI script. |
7061224.cif |
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