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Information card for entry 2242961
Preview
| Coordinates | 2242961.cif |
|---|---|
| Structure factors | 2242961.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-[5-(3-chlorobenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetate |
|---|---|
| Formula | C21 H19 Cl N2 O3 |
| Calculated formula | C21 H19 Cl N2 O3 |
| SMILES | Clc1cc(Cc2cc(nn(c2=O)CC(=O)OCC)c2ccccc2)ccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chlorobenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetate |
| Authors of publication | El Kalai, Fouad; Baydere, Cemile; Daoui, Said; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 892 - 895 |
| a | 8.841 ± 0.0011 Å |
| b | 10.3043 ± 0.0012 Å |
| c | 11.361 ± 0.0012 Å |
| α | 94.801 ± 0.009° |
| β | 103.596 ± 0.009° |
| γ | 106.905 ± 0.009° |
| Cell volume | 949.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0979 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215533 (current) | 2019-05-25 | cif/ hkl/ Adding structures of 2242961 via cif-deposit CGI script. |
2242961.cif 2242961.hkl |
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Users of the data should acknowledge the original authors of the
structural data.