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Information card for entry 2236060
Preview
| Coordinates | 2236060.cif |
|---|---|
| Structure factors | 2236060.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 7-methyl-2-((1-methyl-1<i>H</i>-pyrrol-2-yl)methylene)-3-oxo-5- phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C22 H21 N3 O3 S |
| Calculated formula | C22 H21 N3 O3 S |
| SMILES | S1/C(=C\c2n(ccc2)C)C(=O)N2C1=NC(=C(C2c1ccccc1)C(=O)OCC)C |
| Title of publication | Ethyl 7-methyl-2-((1-methyl-1<i>H</i>-pyrrol-2-yl)methylene)-3-oxo-5-phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | Hu, Jie; Wu, Xi-Xi; Shen, Xue-Qian; Tang, Long-Guang; Li, Xiao-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3099 |
| a | 11.8187 ± 0.001 Å |
| b | 10.2911 ± 0.0009 Å |
| c | 16.229 ± 0.0014 Å |
| α | 90° |
| β | 90.584 ± 0.002° |
| γ | 90° |
| Cell volume | 1973.8 ± 0.3 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2236060.cif 2236060.hkl |
| 181282 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/60. |
2236060.cif 2236060.hkl |
| 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. |
2236060.cif 2236060.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236060.cif 2236060.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236060.cif 2236060.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236060.cif 2236060.hkl |
| 69598 | 2012-12-21 | cif/ Adding structures of 2236060 via cif-deposit CGI script. |
2236060.cif |
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Users of the data should acknowledge the original authors of the
structural data.