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Information card for entry 2240711
Preview
| Coordinates | 2240711.cif |
|---|---|
| Structure factors | 2240711.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-cyano-3-[(1-ethoxyethylidene)amino]-5-(3-methoxyphenyl)-7-methyl-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C22 H24 N4 O4 S |
| Calculated formula | C22 H24 N4 O4 S |
| SMILES | S1C(=C(N2C(C(=C(N=C12)C)C(=O)OCC)c1cccc(OC)c1)N=C(OCC)C)C#N |
| Title of publication | Crystal structure of ethyl 2-cyano-3-[(1-ethoxyethylidene)amino]-5-(3-methoxyphenyl)-7-methyl-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | Krishnamurthy, M. S.; Begum, Noor Shahina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o256 - o257 |
| a | 14.371 ± 0.003 Å |
| b | 13.368 ± 0.003 Å |
| c | 22.771 ± 0.006 Å |
| α | 90 ± 0.005° |
| β | 99.325 ± 0.005° |
| γ | 90 ± 0.05° |
| Cell volume | 4316.8 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240711.cif 2240711.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240711.cif 2240711.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240711.cif 2240711.hkl |
| 136868 | 2015-05-18 | cif/ hkl/ Adding structures of 2240711 via cif-deposit CGI script. |
2240711.cif 2240711.hkl |
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Users of the data should acknowledge the original authors of the
structural data.