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Information card for entry 1544234
Preview
| Coordinates | 1544234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 F3 N2 O S |
|---|---|
| Calculated formula | C18 H17 F3 N2 O S |
| SMILES | S1C(=NC[C@H]([C@@H]1c1ccc(OC)cc1)C(F)(F)F)Nc1ccccc1.S1C(=NC[C@@H]([C@H]1c1ccc(OC)cc1)C(F)(F)F)Nc1ccccc1 |
| Title of publication | The dual role of thiourea in the thiotrifluoromethylation of alkenes. |
| Authors of publication | Ricci, Paolo; Khotavivattana, Tanatorn; Pfeifer, Lukas; Médebielle, Maurice; Morphy, John Richard; Gouverneur, Véronique |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1195 - 1199 |
| a | 15.2695 ± 0.0004 Å |
| b | 5.9545 ± 0.0002 Å |
| c | 19.0281 ± 0.0007 Å |
| α | 90° |
| β | 91.54 ± 0.003° |
| γ | 90° |
| Cell volume | 1729.45 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1033 |
| Residual factor for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections | 0.2648 |
| Weighted residual factors for significantly intense reflections | 0.258 |
| Weighted residual factors for all reflections included in the refinement | 0.2648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9831 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544234.cif |
| 196345 | 2017-05-06 | cif/ Updating files of 1544232, 1544233, 1544234 Original log message: Adding full bibliography for 1544232--1544234.cif. |
1544234.cif |
| 191526 | 2017-02-04 | cif/ Updating files of 1544232, 1544233, 1544234 Original log message: Adding full bibliography for 1544232--1544234.cif. |
1544234.cif |
| 186865 | 2016-10-01 | cif/ Adding structures of 1544232, 1544233, 1544234 via cif-deposit CGI script. |
1544234.cif |
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Users of the data should acknowledge the original authors of the
structural data.