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Information card for entry 2243717
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| Coordinates | 2243717.cif |
|---|---|
| Structure factors | 2243717.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Pyridin-2-yl)-1<i>H</i>-perimidine |
|---|---|
| Formula | C16 H11 N3 |
| Calculated formula | C16 H11 N3 |
| SMILES | [nH]1c2cccc3cccc(nc1c1ncccc1)c23 |
| Title of publication | Synthesis and comparative structural study of 2-(pyridin-2-yl)-1<i>H</i>-perimidine and its mono- and di-<i>N</i>-methylated analogues |
| Authors of publication | Kalle, Paulina; Tatarin, Sergei V.; Zakharov, Alexander Yu.; Kiseleva, Marina A.; Bezzubov, Stanislav I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 96 - 100 |
| a | 13.5479 ± 0.0005 Å |
| b | 5.0242 ± 0.0002 Å |
| c | 17.3881 ± 0.0007 Å |
| α | 90° |
| β | 101.382 ± 0.002° |
| γ | 90° |
| Cell volume | 1160.29 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1348 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260884 (current) | 2021-01-09 | cif/ hkl/ Adding structures of 2243717, 2243718, 2243719 via cif-deposit CGI script. |
2243717.cif 2243717.hkl |
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Users of the data should acknowledge the original authors of the
structural data.