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Information card for entry 2312321
Preview
| Coordinates | 2312321.cif |
|---|---|
| Structure factors | 2312321.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(Dimethylamino)methylidene]-4-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-2(5<i>H</i>)-one |
|---|---|
| Formula | C13 H12 F3 N3 O S |
| Calculated formula | C13 H12 F3 N3 O S |
| Title of publication | Proton tautomerism and stereoisomerism in 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies. |
| Authors of publication | Pyrih, Andrii; Łapiński, Andrzej; Zięba, Sylwia; Mizera, Adam; Lesyk, Roman; Gzella, Andrzej K.; Jaskolski, Mariusz |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 11 |
| a | 7.2418 ± 0.0004 Å |
| b | 28.0107 ± 0.0009 Å |
| c | 7.3569 ± 0.0004 Å |
| α | 90° |
| β | 116.29 ± 0.007° |
| γ | 90° |
| Cell volume | 1337.97 ± 0.14 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 0.1 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 | 0.0792 |
| Residual factor for significantly intense reflections | 0.0706 |
| Weighted residual factors for significantly intense reflections | 0.18 |
| Weighted residual factors for all reflections included in the refinement | 0.1855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287105 (current) | 2023-10-25 | cif/ hkl/ Adding structures of 2312321, 2312322 via cif-deposit CGI script. |
2312321.cif 2312321.hkl |
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Users of the data should acknowledge the original authors of the
structural data.