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Information card for entry 2021046
Preview
| Coordinates | 2021046.cif |
|---|---|
| Structure factors | 2021046.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-(Pyrrolidine-1-carbonothioyl)picolinohydrazonamide |
|---|---|
| Formula | C11 H15 N5 S |
| Calculated formula | C11 H15 N5 S |
| SMILES | C(/[S-])(=N/[NH+]=C(N)/c1ccccn1)N1CCCC1 |
| Title of publication | Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity: structure–activity relationships |
| Authors of publication | Szczesio, Małgorzata; Gołka, Jolanta; Korona-Głowniak, Izabela; Orlewska, Czesława; Gobis, Katarzyna; Olczak, Andrzej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 11.4343 ± 0.001 Å |
| b | 7.7435 ± 0.0007 Å |
| c | 14.5125 ± 0.0012 Å |
| α | 90° |
| β | 108.109 ± 0.002° |
| γ | 90° |
| Cell volume | 1221.31 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.308 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2021046.cif 2021046.hkl |
| 206693 | 2018-02-28 | cif/ hkl/ Adding structures of 2021046, 2021047, 2021048 via cif-deposit CGI script. |
2021046.cif 2021046.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.