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Information card for entry 1546645
Preview
| Coordinates | 1546645.cif |
|---|---|
| Structure factors | 1546645.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4-methylpyridinium 4-methoxybenzoate dihydrate |
|---|---|
| Formula | C14 H20 N2 O5 |
| Calculated formula | C14 H20 N2 O5 |
| SMILES | C(=O)(c1ccc(cc1)OC)[O-].c1(cc(cc[nH+]1)C)N.O.O |
| Title of publication | 2-Amino-4-methylpyridinium 4-methoxybenzoate dihydrate |
| Authors of publication | Sivakumar, P.; Ezhamani, G.; Israel, S.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170649 |
| a | 13.6968 ± 0.0012 Å |
| b | 12.1053 ± 0.001 Å |
| c | 9.6353 ± 0.0007 Å |
| α | 90° |
| β | 105.17 ± 0.003° |
| γ | 90° |
| Cell volume | 1541.9 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0933 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546645.cif 1546645.hkl |
| 199239 | 2017-07-25 | cif/ hkl/ Adding structures of 1546645 via cif-deposit CGI script. |
1546645.cif 1546645.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.