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Information card for entry 7241582
Preview
| Coordinates | 7241582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 N6 O4 |
|---|---|
| Calculated formula | C19 H20 N6 O4 |
| SMILES | O.O.O=C1N(c2nc[nH]c2C(=O)N1C)C.n1c2c(ccc3c2nccc3)ccc1 |
| Title of publication | Physical stability enhancement and antimicrobial properties of a sodium ionic cocrystal with theophylline |
| Authors of publication | Majodina, Siphumelele; Ndima, Lubabalo; Abosede, Olufunso O.; Hosten, Eric C.; Lorentino, Carolline M. A.; Frota, Heloísa F.; Sangenito, Leandro S.; Branquinha, Marta H.; Santos, André L. S.; Ogunlaja, Adeniyi S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 2 |
| Pages of publication | 335 - 352 |
| a | 9.3613 ± 0.0004 Å |
| b | 7.0465 ± 0.0003 Å |
| c | 14.5134 ± 0.0007 Å |
| α | 90° |
| β | 103.023 ± 0.002° |
| γ | 90° |
| Cell volume | 932.74 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241582.cif |
| 261617 | 2021-02-05 | cif/ Updating files of 7241580, 7241581, 7241582 Original log message: Adding full bibliography for 7241580--7241582.cif. |
7241582.cif |
| 259317 | 2020-11-29 | cif/ Adding structures of 7241580, 7241581, 7241582 via cif-deposit CGI script. |
7241582.cif |
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Users of the data should acknowledge the original authors of the
structural data.