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Information card for entry 2021696
Preview
| Coordinates | 2021696.cif |
|---|---|
| Structure factors | 2021696.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C10 H9 N O4 |
|---|---|
| Calculated formula | C10 H9 N O4 |
| SMILES | [nH+]1c(cc(c2ccccc12)O)C(=O)[O-].O |
| Title of publication | Tautomeric polymorphism of the neuroactive inhibitor kynurenic acid |
| Authors of publication | Pogoda, Dorota; Janczak, Jan; Pawlak, Sylwia; Zaworotko, Michael; Videnova-Adrabinska, Veneta |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 793 - 805 |
| a | 13.9295 ± 0.0007 Å |
| b | 17.8065 ± 0.0009 Å |
| c | 7.1429 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1771.69 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021696.cif 2021696.hkl |
| 216712 | 2019-07-03 | cif/ hkl/ Adding structures of 2021696, 2021697 via cif-deposit CGI script. |
2021696.cif 2021696.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.