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Information card for entry 2022461
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| Coordinates | 2022461.cif |
|---|---|
| Structure factors | 2022461.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-(2-Methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine |
|---|---|
| Formula | C16 H13 N5 O2 |
| Calculated formula | C16 H13 N5 O2 |
| Title of publication | Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of <i>N</i>-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia |
| Authors of publication | Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 8.0616 ± 0.0005 Å |
| b | 17.8873 ± 0.0008 Å |
| c | 9.5504 ± 0.0004 Å |
| α | 90° |
| β | 95.49 ± 0.004° |
| γ | 90° |
| Cell volume | 1370.85 ± 0.12 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269281 (current) | 2021-09-24 | cif/ hkl/ Adding structures of 2022461 via cif-deposit CGI script. |
2022461.cif 2022461.hkl |
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