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Information card for entry 2238776
Preview
| Coordinates | 2238776.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(4-Chlorophenyl)-3-methylimidazo[2,1-<i>b</i>]thiazole |
|---|---|
| Formula | C12 H9 Cl N2 S |
| Calculated formula | C12 H9 Cl N2 S |
| SMILES | Clc1ccc(cc1)c1cn2c(n1)scc2C |
| Title of publication | 6-(4-Chlorophenyl)-3-methylimidazo[2,1-<i>b</i>]thiazole |
| Authors of publication | Bunev, Alexander S.; Sukhonosova, Elena V.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1701 |
| a | 7.0624 ± 0.0005 Å |
| b | 7.7132 ± 0.0005 Å |
| c | 10.346 ± 0.0007 Å |
| α | 93.353 ± 0.001° |
| β | 90.107 ± 0.001° |
| γ | 98.832 ± 0.001° |
| Cell volume | 555.92 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238776.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238776.cif |
| 91192 | 2013-12-09 | cif/ Adding structures of 2238776 via cif-deposit CGI script. |
2238776.cif |
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Users of the data should acknowledge the original authors of the
structural data.