Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4509269
Preview
| Coordinates | 4509269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Aminopyridinium 3,5-dimethyl-4-hydroxybenzoate |
|---|---|
| Formula | C14 H16 N2 O3 |
| Calculated formula | C14 H16 N2 O3 |
| SMILES | [O-]C(=O)c1cc(c(O)c(c1)C)C.[nH+]1cc(N)ccc1 |
| Title of publication | Synthon Competition and Cooperation in Molecular Salts of Hydroxybenzoic Acids and Aminopyridines |
| Authors of publication | Sarma, Bipul; Nath, Naba K.; Bhogala, Balakrishna R.; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 1546 |
| a | 11.5274 ± 0.0012 Å |
| b | 11.9967 ± 0.0012 Å |
| c | 10.7001 ± 0.0011 Å |
| α | 90° |
| β | 111.328 ± 0.002° |
| γ | 90° |
| Cell volume | 1378.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509269.cif |
| 179628 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509269.cif |
| 97193 | 2014-01-29 | cif/ Adding structures of 4509269 via cif-deposit CGI script. |
4509269.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.