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Information card for entry 2311298
Preview
| Coordinates | 2311298.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2-Aminopyridinium 6-chloronicotinate |
|---|---|
| Chemical name | 2-Aminopyridinium 6-chloropyridine-3-carboxylate |
| Formula | C11 H10 Cl N3 O2 |
| Calculated formula | C11 H10 Cl N3 O2 |
| SMILES | [nH+]1ccccc1N.Clc1ncc(cc1)C(=O)[O-] |
| Title of publication | Crystal structure of 2-amino-pyridinium 6-chloro-nicotinate. |
| Authors of publication | Jasmine, N. Jeeva; Rajam, A.; Muthiah, P. Thomas; Stanley, N.; Razak, I. Abdul; Rosli, M. Mustaqim |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 9 |
| Pages of publication | o655 - 6 |
| a | 8.6844 ± 0.0004 Å |
| b | 10.8112 ± 0.0005 Å |
| c | 11.9235 ± 0.0006 Å |
| α | 90° |
| β | 95.2046 ± 0.0009° |
| γ | 90° |
| Cell volume | 1114.87 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
2311298.cif |
| 245770 | 2019-12-25 | cif/ Adding structures of 2311298 via cif-deposit CGI script. |
2311298.cif |
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Users of the data should acknowledge the original authors of the
structural data.