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Information card for entry 2242223
Preview
| Coordinates | 2242223.cif |
|---|---|
| Structure factors | 2242223.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Benzylcarbamoyl-1-methylpyridin-1-ium iodide |
|---|---|
| Formula | C14 H15 I N2 O |
| Calculated formula | C14 H15 I N2 O |
| SMILES | c1(ccccc1)CNC(=O)c1cc[n+](cc1)C.[I-] |
| Title of publication | Crystal structure of 4-benzylcarbamoyl-1-methylpyridin-1-ium iodide: an efficient multimodal antiviral drug |
| Authors of publication | Drebushchak, T. N.; Kryukov, Yu.A.; Rogova, A. I.; Boldyreva, E. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 967 - 970 |
| a | 9.2867 ± 0.0002 Å |
| b | 10.8741 ± 0.0002 Å |
| c | 14.3038 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1444.46 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0512 |
| Weighted residual factors for all reflections included in the refinement | 0.0534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242223.cif 2242223.hkl |
| 211179 | 2018-09-26 | cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces. |
2242223.cif 2242223.hkl |
| 199188 | 2017-07-25 | cif/ hkl/ Adding structures of 2242223 via cif-deposit CGI script. |
2242223.cif 2242223.hkl |
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Users of the data should acknowledge the original authors of the
structural data.