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Information card for entry 2311306
Preview
| Coordinates | 2311306.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methyl-1-phenyl-6-propylamino-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile |
|---|---|
| Formula | C17 H17 N5 |
| Calculated formula | C17 H17 N5 |
| SMILES | n1n(c2nc(NCCC)c(cc2c1C)C#N)c1ccccc1 |
| Title of publication | Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile. |
| Authors of publication | Jasinski, Jerry P.; Akkurt, Mehmet; Mohamed, Shaaban K.; Abdu-Allah, Hajjaj H M; Albayati, Mustafa R. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 10 |
| Pages of publication | o766 - 7 |
| a | 5.145 ± 0.0002 Å |
| b | 15.1359 ± 0.0007 Å |
| c | 19.5828 ± 0.0009 Å |
| α | 90° |
| β | 96.547 ± 0.004° |
| γ | 90° |
| Cell volume | 1515.05 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0761 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311306.cif |
| 245779 | 2019-12-25 | cif/ Adding structures of 2311306 via cif-deposit CGI script. |
2311306.cif |
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Users of the data should acknowledge the original authors of the
structural data.