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Information card for entry 2311903
Preview
| Coordinates | 2311903.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,6-Diaminopyridine–theophylline (1/1) |
|---|---|
| Chemical name | 2,6-Diaminopyridine–1,3-dimethyl-7<i>H</i>-purine-2,6-dione (1/1) |
| Formula | C12 H15 N7 O2 |
| Calculated formula | C12 H15 N7 O2 |
| SMILES | c1(cccc(n1)N)N.CN1C(=O)N(C)c2c(C1=O)[nH]cn2 |
| Title of publication | Crystal structure of pharmaceutical cocrystals of 2,6-diaminopyridine with piracetam and theophylline. |
| Authors of publication | Durán-Palma, Melissa Hidekel; Mendoza-Barraza, Sonia Sanet; Magaña-Vergara, Nancy Evelyn; Martínez-Martínez, Francisco Javier; González-González, Juan Saulo |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 767 - 772 |
| a | 9.5439 ± 0.0003 Å |
| b | 15.6588 ± 0.0005 Å |
| c | 9.4887 ± 0.0003 Å |
| α | 90° |
| β | 109.927 ± 0.001° |
| γ | 90° |
| Cell volume | 1333.15 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0396 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2311903.cif |
| 246161 | 2019-12-26 | cif/ Adding structures of 2311902, 2311903 via cif-deposit CGI script. |
2311903.cif |
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Users of the data should acknowledge the original authors of the
structural data.