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Information card for entry 2240846
Preview
| Coordinates | 2240846.cif |
|---|---|
| Structure factors | 2240846.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>-{2-[2-(2-Chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate |
|---|---|
| Formula | C17 H18 Cl N3 O3 |
| Calculated formula | C17 H18 Cl N3 O3 |
| SMILES | Clc1c(/C=N/NC(=O)CNC(=O)c2ccc(cc2)C)cccc1.O |
| Title of publication | Crystal structure of (<i>E</i>)-<i>N</i>-{2-[2-(2-chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate |
| Authors of publication | Purandara, H.; Foro, Sabine; Gowda, B. Thimme |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 795 - 798 |
| a | 6.9729 ± 0.0007 Å |
| b | 10.642 ± 0.001 Å |
| c | 11.879 ± 0.001 Å |
| α | 95.049 ± 0.008° |
| β | 100.324 ± 0.009° |
| γ | 102.87 ± 0.009° |
| Cell volume | 837.88 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2240846.cif 2240846.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240846.cif 2240846.hkl |
| 139440 | 2015-06-20 | cif/ hkl/ Adding structures of 2240846 via cif-deposit CGI script. |
2240846.cif 2240846.hkl |
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Users of the data should acknowledge the original authors of the
structural data.