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Information card for entry 2242854
Preview
| Coordinates | 2242854.cif |
|---|---|
| Structure factors | 2242854.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-(4-benzyl-3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetate |
|---|---|
| Formula | C16 H18 N2 O3 |
| Calculated formula | C16 H18 N2 O3 |
| SMILES | O=c1n(nc(c(c1)Cc1ccccc1)C)CC(=O)OCC |
| Title of publication | Ethyl 2-(4-benzyl-3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetate: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Zaoui, Younes; Ramli, Youssef; Taoufik, Jamal; Mague, Joel T.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Ansar, M'hammed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 392 - 396 |
| a | 7.4069 ± 0.0009 Å |
| b | 8.1959 ± 0.001 Å |
| c | 24.133 ± 0.003 Å |
| α | 90° |
| β | 90.295 ± 0.002° |
| γ | 90° |
| Cell volume | 1465 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0468 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213807 (current) | 2019-02-23 | cif/ hkl/ Adding structures of 2242854 via cif-deposit CGI script. |
2242854.cif 2242854.hkl |
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Users of the data should acknowledge the original authors of the
structural data.