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Information card for entry 2020486
Preview
| Coordinates | 2020486.cif |
|---|---|
| Structure factors | 2020486.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Methoxyphenyl)-4-thiazoline-2-thione |
|---|---|
| Formula | C10 H9 N O S2 |
| Calculated formula | C10 H9 N O S2 |
| SMILES | c1(ccc(cc1)OC)C1=CSC(=S)N1 |
| Title of publication | Conformation and tautomerism of methoxy-substituted 4-phenyl-4-thiazoline-2-thiones: a combined crystallographic and <i>ab initio</i> investigation |
| Authors of publication | Balti, Monaem; Norberg, Bernadette; Efrit, Mohamed Lotfi; Lanners, Steve; Wouters, Johan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 421 - 425 |
| a | 4.7187 ± 0.0003 Å |
| b | 12.0438 ± 0.0007 Å |
| c | 17.8972 ± 0.0011 Å |
| α | 90° |
| β | 93.752 ± 0.006° |
| γ | 90° |
| Cell volume | 1014.94 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020486.cif 2020486.hkl |
| 183636 | 2016-06-17 | cif/ Updating files of 2020485, 2020486 Original log message: Adding full bibliography for 2020485--2020486.cif. |
2020486.cif 2020486.hkl |
| 182129 | 2016-04-15 | cif/ hkl/ Adding structures of 2020485, 2020486 via cif-deposit CGI script. |
2020486.cif 2020486.hkl |
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Users of the data should acknowledge the original authors of the
structural data.