Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311801
Preview
| Coordinates | 2311801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 N3 O5 |
|---|---|
| Calculated formula | C12 H11 N3 O5 |
| SMILES | O=C(O)c1c(O)cccc1O.O=C(N)c1nccnc1 |
| 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 | 10.0839 ± 0.0015 Å |
| b | 5.0936 ± 0.0008 Å |
| c | 23.335 ± 0.003 Å |
| α | 90° |
| β | 99.605 ± 0.008° |
| γ | 90° |
| Cell volume | 1181.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246110 (current) | 2019-12-26 | cif/ Adding structures of 2311800, 2311801, 2311802, 2311803, 2311804 via cif-deposit CGI script. |
2311801.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.