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Information card for entry 2241332
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| Coordinates | 2241332.cif |
|---|---|
| Structure factors | 2241332.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-[Bis(ethylsulfanyl)methylidene]-2-hydroxy-4-methoxybenzohydrazide |
|---|---|
| Formula | C13 H18 N2 O3 S2 |
| Calculated formula | C13 H18 N2 O3 S2 |
| SMILES | S(C(=NNC(=O)c1c(O)cc(OC)cc1)SCC)CC |
| Title of publication | Crystal structure of <i>N</i>'-[bis(ethylsulfanyl)methylidene]-2-hydroxy-4-methoxybenzohydrazide |
| Authors of publication | Nath, Paras; Bharty, Manoj K.; Chaurasia, Rahul; Kumari, Sanyucta; Gupta, Sushil K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o967 - o968 |
| a | 8.479 ± 0.002 Å |
| b | 12.894 ± 0.003 Å |
| c | 13.843 ± 0.003 Å |
| α | 90° |
| β | 104.156 ± 0.01° |
| γ | 90° |
| Cell volume | 1467.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241332.cif 2241332.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241332.cif 2241332.hkl |
| 170450 | 2015-11-22 | cif/ hkl/ Adding structures of 2241332 via cif-deposit CGI script. |
2241332.cif 2241332.hkl |
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Users of the data should acknowledge the original authors of the
structural data.