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Information card for entry 2020327
Preview
| Coordinates | 2020327.cif |
|---|---|
| Structure factors | 2020327.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-[Bis(benzylsulfanyl)methylidene]-<i>N</i>-methyl-4-nitrobenzohydrazide |
|---|---|
| Formula | C23 H21 N3 O3 S2 |
| Calculated formula | C23 H21 N3 O3 S2 |
| SMILES | C(=NN(C)C(=O)c1ccc(cc1)N(=O)=O)(SCc1ccccc1)SCc1ccccc1 |
| 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 | 28.5519 ± 0.0016 Å |
| b | 7.9549 ± 0.0004 Å |
| c | 21.393 ± 0.0012 Å |
| α | 90° |
| β | 111.841 ± 0.005° |
| γ | 90° |
| Cell volume | 4510.2 ± 0.5 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2020327.cif 2020327.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020327.cif 2020327.hkl |
| 176615 | 2016-02-17 | cif/ Updating files of 2020326, 2020327, 2020328 Original log message: Adding full bibliography for 2020326--2020328.cif. |
2020327.cif 2020327.hkl |
| 176564 | 2016-02-17 | cif/ Updating files of 2020326, 2020327, 2020328 Original log message: Adding full bibliography for 2020326--2020328.cif. |
2020327.cif 2020327.hkl |
| 171702 | 2015-12-23 | cif/ hkl/ Adding structures of 2020326, 2020327, 2020328 via cif-deposit CGI script. |
2020327.cif 2020327.hkl |
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Users of the data should acknowledge the original authors of the
structural data.