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Information card for entry 2022629
Preview
| Coordinates | 2022629.cif |
|---|---|
| Structure factors | 2022629.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Bromophenyl)-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonitrile |
|---|---|
| Formula | C19 H13 Br N2 O |
| Calculated formula | C19 H13 Br N2 O |
| SMILES | Brc1ccc(c2n(c(=O)cc(c2C#N)C)c2ccccc2)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-(4-bromophenyl)-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonitrile |
| Authors of publication | Naghiyev, Farid N.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 8 |
| a | 15.58979 ± 0.00016 Å |
| b | 10.33883 ± 0.0001 Å |
| c | 9.91195 ± 0.00009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1597.61 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276585 (current) | 2022-07-06 | cif/ hkl/ Adding structures of 2022629 via cif-deposit CGI script. |
2022629.cif 2022629.hkl |
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Users of the data should acknowledge the original authors of the
structural data.