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Information card for entry 2242989
Preview
| Coordinates | 2242989.cif |
|---|---|
| Structure factors | 2242989.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Benzyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-6-phenylpyridazin-3(2<i>H</i>)-one |
|---|---|
| Formula | C25 H19 F N2 O2 |
| Calculated formula | C25 H19 F N2 O2 |
| SMILES | Fc1ccc(cc1)C(=O)Cn1nc(cc(c1=O)Cc1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-6-phenylpyridazin-3(2<i>H</i>)-one |
| Authors of publication | Daoui, Said; Faizi, Md. Serajul Haque; Kalai, Fouad El; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 1030 - 1034 |
| a | 5.0575 ± 0.0003 Å |
| b | 10.0973 ± 0.0007 Å |
| c | 38.608 ± 0.002 Å |
| α | 86.237 ± 0.005° |
| β | 86.675 ± 0.005° |
| γ | 88.354 ± 0.005° |
| Cell volume | 1963.4 ± 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216495 (current) | 2019-06-22 | cif/ hkl/ Adding structures of 2242989 via cif-deposit CGI script. |
2242989.cif 2242989.hkl |
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.
Users of the data should acknowledge the original authors of the
structural data.