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Information card for entry 2311803
Preview
| Coordinates | 2311803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 N3 O5 |
|---|---|
| Calculated formula | C15 H15 N3 O5 |
| SMILES | c1(cnccn1)C(=O)N.c1(cc(c(cc1)O)OC)/C=C/C(=O)O |
| Title of publication | First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt. |
| Authors of publication | Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 5 |
| Pages of publication | 1007 - 1016 |
| a | 7.4159 ± 0.0005 Å |
| b | 10.169 ± 0.0007 Å |
| c | 11.0335 ± 0.0008 Å |
| α | 70.471 ± 0.003° |
| β | 76.142 ± 0.003° |
| γ | 78.253 ± 0.004° |
| Cell volume | 754.4 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311803.cif |
| 246110 | 2019-12-26 | cif/ Adding structures of 2311800, 2311801, 2311802, 2311803, 2311804 via cif-deposit CGI script. |
2311803.cif |
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Users of the data should acknowledge the original authors of the
structural data.