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Information card for entry 2311804
Preview
| Coordinates | 2311804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N3 O4 S |
|---|---|
| Calculated formula | C12 H13 N3 O4 S |
| 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 | 7.6458 ± 0.0009 Å |
| b | 9.9985 ± 0.0011 Å |
| c | 18.027 ± 0.002 Å |
| α | 103.727 ± 0.005° |
| β | 92.711 ± 0.006° |
| γ | 91.656 ± 0.005° |
| Cell volume | 1336.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0865 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2311804.cif |
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Users of the data should acknowledge the original authors of the
structural data.