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Information card for entry 2242170
Preview
| Coordinates | 2242170.cif |
|---|---|
| Structure factors | 2242170.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(5-Chloro-2-oxoindolin-3-ylidene)-<i>N</i>-methylhydrazinecarbothioamide |
|---|---|
| Formula | C10 H9 Cl N4 O S |
| Calculated formula | C10 H9 Cl N4 O S |
| SMILES | C1(=O)/C(=N\NC(=S)NC)c2cc(ccc2N1)Cl |
| Title of publication | Hirshfeld analysis and molecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-ylidene)-<i>N</i>-methylhydrazinecarbothioamide |
| Authors of publication | Velasques, Jecika Maciel; Gervini, Vanessa Carratu; Kickofel, Lisliane; de Farias, Renan Lira; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 702 - 707 |
| a | 6.2584 ± 0.0001 Å |
| b | 10.1734 ± 0.0002 Å |
| c | 18.7183 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1191.78 ± 0.04 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.021 |
| Residual factor for significantly intense reflections | 0.0204 |
| Weighted residual factors for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199140 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242170 via cif-deposit CGI script. |
2242170.cif 2242170.hkl |
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Users of the data should acknowledge the original authors of the
structural data.