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Information card for entry 4513791
Preview
| Coordinates | 4513791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1:1 theophylline pyrazinamide cocrystal Form II |
|---|---|
| Chemical name | 1,3-dimethyl-7H-purine-2,6-dione pyrazine-2-carboxamide complex |
| Formula | C12 H13 N7 O3 |
| Calculated formula | C12 H13 N7 O3 |
| SMILES | O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=C(N)c1nccnc1 |
| Title of publication | Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals |
| Authors of publication | Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| a | 7.48 ± 0.0002 Å |
| b | 7.6959 ± 0.0002 Å |
| c | 12.7028 ± 0.0004 Å |
| α | 86.113 ± 0.002° |
| β | 75.93 ± 0.002° |
| γ | 68.995 ± 0.002° |
| Cell volume | 662.02 ± 0.03 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513791.cif |
| 171809 | 2016-01-01 | cif/ Adding structures of 4513785, 4513786, 4513787, 4513788, 4513789, 4513790, 4513791, 4513792 via cif-deposit CGI script. |
4513791.cif |
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Users of the data should acknowledge the original authors of the
structural data.