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Information card for entry 2312108
Preview
| Coordinates | 2312108.cif |
|---|---|
| Structure factors | 2312108.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-dimethylaminomethylidene-4-(2-hydroxyphenyl)amino-1,3-thiazol-2(5H)-one |
|---|---|
| Formula | C12 H13 N3 O2 S |
| Calculated formula | C12 H13 N3 O2 S |
| SMILES | S1C(=O)N=C(/C1=C/N(C)C)Nc1c(cccc1)O |
| Title of publication | Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)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; Jaskolski, Mariusz; Gzella, Andrzej K. |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 3 |
| Pages of publication | 220 - 232 |
| a | 46.689 ± 0.004 Å |
| b | 12.2502 ± 0.0006 Å |
| c | 8.2435 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4714.9 ± 0.5 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0298 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0684 |
| Weighted residual factors for all reflections included in the refinement | 0.07 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284365 (current) | 2023-06-06 | cif/ Updating files of 2312108, 2312109, 2312110 Original log message: Adding full bibliography for 2312108--2312110.cif. |
2312108.cif 2312108.hkl |
| 283812 | 2023-05-17 | cif/ hkl/ Adding structures of 2312108, 2312109, 2312110 via cif-deposit CGI script. |
2312108.cif 2312108.hkl |
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Users of the data should acknowledge the original authors of the
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