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Information card for entry 2243210
Preview
| Coordinates | 2243210.cif |
|---|---|
| Structure factors | 2243210.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[5-(4-Methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetic acid |
|---|---|
| Formula | C20 H18 N2 O3 |
| Calculated formula | C20 H18 N2 O3 |
| SMILES | OC(=O)Cn1nc(cc(c1=O)Cc1ccc(cc1)C)c1ccccc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetic acid |
| Authors of publication | Daoui, Said; Baydere, Cemile; El Kalai, Fouad; Mahi, Lhassane; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1925 - 1929 |
| a | 8.4213 ± 0.0007 Å |
| b | 9.0739 ± 0.0009 Å |
| c | 12.2238 ± 0.0012 Å |
| α | 106.501 ± 0.008° |
| β | 92.39 ± 0.008° |
| γ | 100.75 ± 0.008° |
| Cell volume | 875.43 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| 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 |
|---|---|---|---|
| 244829 (current) | 2019-11-30 | cif/ hkl/ Adding structures of 2243210 via cif-deposit CGI script. |
2243210.cif 2243210.hkl |
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Users of the data should acknowledge the original authors of the
structural data.