Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242764
Preview
| Coordinates | 2242764.cif |
|---|---|
| Structure factors | 2242764.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-Carboxyanilinium pyrazine-2-carboxylate |
|---|---|
| Chemical name | 4-Carboxyanilinium pyrazine-2-carboxylate |
| Formula | C12 H11 N3 O4 |
| Calculated formula | C12 H11 N3 O4 |
| SMILES | O=C([O-])c1nccnc1.OC(=O)c1ccc([NH3+])cc1 |
| Title of publication | Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B~10~) with pyrazinoic acid |
| Authors of publication | Drozd, K. V.; Arkhipov, S. G.; Boldyreva, E. V.; Perlovich, G. L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1923 - 1927 |
| a | 5.95842 ± 0.00016 Å |
| b | 3.73769 ± 0.0001 Å |
| c | 25.5943 ± 0.0006 Å |
| α | 90° |
| β | 95.362 ± 0.002° |
| γ | 90° |
| Cell volume | 567.51 ± 0.03 Å3 |
| Cell temperature | 150 ± 0.14 K |
| Ambient diffraction temperature | 150 ± 0.14 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation probe | x-ray |
| 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. |
2242764.cif 2242764.hkl |
| 212313 | 2018-12-04 | cif/ hkl/ Adding structures of 2242764, 2242765 via cif-deposit CGI script. |
2242764.cif 2242764.hkl |
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.