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Information card for entry 2020708
Preview
| Coordinates | 2020708.cif |
|---|---|
| Structure factors | 2020708.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dibenzyl (2-hydroxybenzoyl)carbonohydrazonodithioate propan-2-ol monosolvate |
|---|---|
| Formula | C25 H28 N2 O3 S2 |
| Calculated formula | C25 H28 N2 O3 S2 |
| SMILES | C(=NNC(=O)c1ccccc1O)(SCc1ccccc1)SCc1ccccc1.CC(C)O |
| Title of publication | Planarity of benzoylthiocarbazate tuberculostatics. III. Diesters of 3-(2-hydroxybenzoyl)dithiocarbazic acid |
| Authors of publication | Szczesio, Małgorzata; Olczak, Andrzej; Mazerant, Ida; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 84 - 90 |
| a | 8.795 ± 0.0018 Å |
| b | 10.254 ± 0.002 Å |
| c | 14.044 ± 0.003 Å |
| α | 74.95 ± 0.03° |
| β | 76.74 ± 0.03° |
| γ | 88.99 ± 0.03° |
| Cell volume | 1189.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0339 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.756 |
| 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. |
2020708.cif 2020708.hkl |
| 193974 | 2017-03-05 | cif/ Updating files of 2020706, 2020707, 2020708 Original log message: Adding full bibliography for 2020706--2020708.cif. |
2020708.cif 2020708.hkl |
| 190567 | 2017-01-17 | cif/ hkl/ Adding structures of 2020706, 2020707, 2020708 via cif-deposit CGI script. |
2020708.cif 2020708.hkl |
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Users of the data should acknowledge the original authors of the
structural data.