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Information card for entry 2311205
Preview
| Coordinates | 2311205.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-(4-chloroanilino)-1-(4-chlorophenyl)-2-methyl-5-oxo-2,5-dihydro-1<i>H</i>-pyrrole-2-carboxylate |
|---|---|
| Formula | C20 H18 Cl2 N2 O3 |
| Calculated formula | C20 H18 Cl2 N2 O3 |
| SMILES | Clc1ccc(N2C(C(=O)OCC)(C=C(Nc3ccc(Cl)cc3)C2=O)C)cc1 |
| Title of publication | Ethyl 4-(4-chloro-anilino)-1-(4-chloro-phen-yl)-2-methyl-5-oxo-2,5-di-hydro-1H-pyrrole-2-carboxyl-ate. |
| Authors of publication | Akkurt, Mehmet; Mohamed, Shaaban K.; Elremaily, Mahmoud A. A.; Santoyo-Gonzalez, Francisco; Albayati, Mustafa R. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 12 |
| Pages of publication | o1761 - 2 |
| a | 5.8319 ± 0.0003 Å |
| b | 12.3759 ± 0.0006 Å |
| c | 13.5707 ± 0.0006 Å |
| α | 86.484 ± 0.002° |
| β | 80.098 ± 0.002° |
| γ | 78.671 ± 0.002° |
| Cell volume | 945.69 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0689 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
2311205.cif |
| 245678 | 2019-12-25 | cif/ Adding structures of 2311205 via cif-deposit CGI script. |
2311205.cif |
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Users of the data should acknowledge the original authors of the
structural data.