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Information card for entry 2312132
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| Coordinates | 2312132.cif |
|---|---|
| Structure factors | 2312132.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[Amino(6-phenoxypyridin-2-yl)methylidene]-<i>N</i>,<i>N</i>-dimethylhydrazine-1-carbothioamide monohydrate |
|---|---|
| Formula | C15 H19 N5 O2 S |
| Calculated formula | C15 H19 N5 O2 S |
| Title of publication | Synthesis, structure, ADME and biological activity of three 2,6-disubstituted thiosemicarbazone derivatives. |
| Authors of publication | Ziembicka, Dagmara; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Pietrzak, Anna; Augustynowicz-Kopeć, Ewa; Głogowska, Agnieszka; Zaborowski, Marcin; Szczesio, Małgorzata |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| Pages of publication | 283 - 291 |
| a | 7.96887 ± 0.00014 Å |
| b | 10.94707 ± 0.00018 Å |
| c | 18.4759 ± 0.0003 Å |
| α | 90° |
| β | 96.242 ± 0.0016° |
| γ | 90° |
| Cell volume | 1602.2 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0221 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections included in the refinement | 0.0575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284681 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 2312130, 2312131, 2312132 via cif-deposit CGI script. |
2312132.cif 2312132.hkl |
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Users of the data should acknowledge the original authors of the
structural data.