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Information card for entry 2020328
Preview
| Coordinates | 2020328.cif |
|---|---|
| Structure factors | 2020328.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-[(Benzylsulfanyl)(methylsulfanyl)methylidene]-4-nitrobenzohydrazide |
|---|---|
| Formula | C16 H15 N3 O3 S2 |
| Calculated formula | C16 H15 N3 O3 S2 |
| SMILES | C(=N\NC(=O)c1ccc(cc1)N(=O)=O)(\SCc1ccccc1)SC |
| Title of publication | Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid |
| Authors of publication | Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 75 - 79 |
| a | 7.3383 ± 0.0002 Å |
| b | 31.5484 ± 0.0008 Å |
| c | 8.0521 ± 0.0002 Å |
| α | 90° |
| β | 110.253 ± 0.001° |
| γ | 90° |
| Cell volume | 1748.9 ± 0.08 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 5 |
| 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2020328.cif 2020328.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020328.cif 2020328.hkl |
| 176615 | 2016-02-17 | cif/ Updating files of 2020326, 2020327, 2020328 Original log message: Adding full bibliography for 2020326--2020328.cif. |
2020328.cif 2020328.hkl |
| 176564 | 2016-02-17 | cif/ Updating files of 2020326, 2020327, 2020328 Original log message: Adding full bibliography for 2020326--2020328.cif. |
2020328.cif 2020328.hkl |
| 171702 | 2015-12-23 | cif/ hkl/ Adding structures of 2020326, 2020327, 2020328 via cif-deposit CGI script. |
2020328.cif 2020328.hkl |
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Users of the data should acknowledge the original authors of the
structural data.