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Information card for entry 2311284
Preview
| Coordinates | 2311284.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-acetyl-3,7-dimethyl-5-(thiophen-2-yl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C17 H18 N2 O3 S2 |
| Calculated formula | C17 H18 N2 O3 S2 |
| SMILES | S1C2N(C(=C1C(=O)C)C)C(C(C(=O)OCC)=C(N=2)C)c1sccc1 |
| Title of publication | Crystal structure of ethyl 2-acetyl-3,7-dimethyl-5-(thio-phen-2-yl)-5H-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate. |
| Authors of publication | Prasad, N. L.; Krishnamurthy, M. S.; Begum, Noor Shahina |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 7 |
| Pages of publication | o477 - 8 |
| a | 7.8835 ± 0.001 Å |
| b | 14.4041 ± 0.0019 Å |
| c | 15.231 ± 0.002 Å |
| α | 90° |
| β | 94.94 ± 0.004° |
| γ | 90° |
| Cell volume | 1723.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1076 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1708 |
| Weighted residual factors for all reflections included in the refinement | 0.1892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311284.cif |
| 245757 | 2019-12-25 | cif/ Adding structures of 2311284 via cif-deposit CGI script. |
2311284.cif |
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Users of the data should acknowledge the original authors of the
structural data.