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Information card for entry 2242399
Preview
| Coordinates | 2242399.cif |
|---|---|
| Structure factors | 2242399.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-Chloro-<i>N</i>-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamide <i>N</i>,<i>N</i>-dimethylformamide monosolvate |
|---|---|
| Formula | C18 H20 Cl N5 O6 S |
| Calculated formula | C18 H20 Cl N5 O6 S |
| SMILES | Clc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(N(=O)=O)cc2)cc1.O=CN(C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-chloro-<i>N</i>-{2-[2-(4-nitrobenzylidene)hydrazin-1-yl]-2-oxoethyl}benzenesulfonamide <i>N</i>,<i>N</i>-dimethylformamide monosolvate |
| Authors of publication | Purandara, H.; Foro, S.; Thimme Gowda, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 394 - 399 |
| a | 8.24 ± 0.001 Å |
| b | 10.631 ± 0.001 Å |
| c | 13.72 ± 0.002 Å |
| α | 108.15 ± 0.01° |
| β | 98.36 ± 0.01° |
| γ | 105.07 ± 0.01° |
| Cell volume | 1068.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1402 |
| Residual factor for significantly intense reflections | 0.0895 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.319 |
| 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. |
2242399.cif 2242399.hkl |
| 206649 | 2018-02-24 | cif/ hkl/ Adding structures of 2242399 via cif-deposit CGI script. |
2242399.cif 2242399.hkl |
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