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Information card for entry 2242910
Preview
| Coordinates | 2242910.cif |
|---|---|
| Structure factors | 2242910.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2,6-Dichlorobenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one |
|---|---|
| Formula | C17 H12 Cl2 N2 O |
| Calculated formula | C17 H12 Cl2 N2 O |
| SMILES | Clc1c(c(Cl)ccc1)Cc1c(=O)[nH]nc(c2ccccc2)c1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one |
| Authors of publication | El Kali, Fouad; Kansiz, Sevgi; 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 | 5 |
| Pages of publication | 650 - 654 |
| a | 5.8511 ± 0.0006 Å |
| b | 12.5544 ± 0.0015 Å |
| c | 21.069 ± 0.002 Å |
| α | 90° |
| β | 92.666 ± 0.008° |
| γ | 90° |
| Cell volume | 1546 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1593 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214704 (current) | 2019-04-19 | cif/ hkl/ Adding structures of 2242910 via cif-deposit CGI script. |
2242910.cif 2242910.hkl |
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Users of the data should acknowledge the original authors of the
structural data.