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Information card for entry 2021697
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| Coordinates | 2021697.cif |
|---|---|
| Structure factors | 2021697.hkl |
| Original IUCr paper | HTML |
| Common name | Kynurenic acid dimethyl sulfoxide monosolvate |
|---|---|
| Chemical name | 4-Hydroxyquinoline-2-carboxylic acid dimethyl sulfoxide monosolvate |
| Formula | C12 H13 N O4 S |
| Calculated formula | C12 H13 N O4 S |
| SMILES | N1C(=CC(=O)c2c1cccc2)C(=O)O.S(=O)(C)C |
| 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 | 4.9552 ± 0.0003 Å |
| b | 10.8444 ± 0.0006 Å |
| c | 22.7982 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1225.09 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216712 (current) | 2019-07-03 | cif/ hkl/ Adding structures of 2021696, 2021697 via cif-deposit CGI script. |
2021697.cif 2021697.hkl |
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Users of the data should acknowledge the original authors of the
structural data.