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Information card for entry 2244133
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| Coordinates | 2244133.cif |
|---|---|
| Structure factors | 2244133.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate |
|---|---|
| Formula | C36 H30 Br2 N6 O3 |
| Calculated formula | C36 H30 Br2 N6 O3 |
| Title of publication | Crystal structures and Hirshfeld surface analyses of 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate and 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile |
| Authors of publication | Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Tereshina, Tatiana A.; Khalilov, Ali N.; Akkurt, Mehmet; Bhattarai, Ajaya; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 8 |
| a | 27.539 ± 0.003 Å |
| b | 6.343 ± 0.0006 Å |
| c | 21.354 ± 0.0019 Å |
| α | 90° |
| β | 118.17 ± 0.012° |
| γ | 90° |
| Cell volume | 3288.3 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.745 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276957 (current) | 2022-07-27 | cif/ hkl/ Adding structures of 2244133, 2244134 via cif-deposit CGI script. |
2244133.cif 2244133.hkl |
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Users of the data should acknowledge the original authors of the
structural data.