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Information card for entry 2021841
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| Coordinates | 2021841.cif |
|---|---|
| Structure factors | 2021841.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Pyridin-2-yl)pyrimidin-2-amine |
|---|---|
| Formula | C9 H8 N4 |
| Calculated formula | C9 H8 N4 |
| SMILES | n1c(nc(cc1)c1ncccc1)N |
| Title of publication | Synthesis, spectroscopic (FT‒IR and UV‒Vis), crystallographic and theoretical studies, and amolecular docking simulation of an imatinib-like template |
| Authors of publication | Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Garcia, Esteban; Tenorio, Juan-C.; Ellena, Javier |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| a | 11.4608 ± 0.0015 Å |
| b | 5.3791 ± 0.0009 Å |
| c | 26.74 ± 0.004 Å |
| α | 90° |
| β | 91.457 ± 0.012° |
| γ | 90° |
| Cell volume | 1648 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243778 (current) | 2019-11-27 | cif/ hkl/ Adding structures of 2021841 via cif-deposit CGI script. |
2021841.cif 2021841.hkl |
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