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Information card for entry 2243963
Preview
| Coordinates | 2243963.cif |
|---|---|
| Structure factors | 2243963.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 2,2'-({[(1<i>E</i>,1'<i>E</i>)-(hydrazine-1,2-diylidene)bis(methanylylidene)]bis(4,1-phenylene)}bis(oxy))diacetate |
|---|---|
| Formula | C22 H24 N2 O6 |
| Calculated formula | C22 H24 N2 O6 |
| SMILES | O(c1ccc(/C=N/N=C/c2ccc(OCC(=O)OCC)cc2)cc1)CC(=O)OCC |
| Title of publication | Crystal structure and molecular docking study of diethyl 2,2'-({[(1<i>E</i>,1'<i>E</i>)-(hydrazine-1,2-diylidene)bis(methanylylidene)]bis(4,1-phenylene)}bis(oxy))diacetate |
| Authors of publication | Daoui, Said; Kansiz, Sevgi; Aktas, Feyzi Alkim; Dege, Necmi; Saif, Eiad; Benchat, Noureddine; Karrouchi, Khalid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| Pages of publication | 88 - 91 |
| a | 8.1864 ± 0.0004 Å |
| b | 9.2061 ± 0.0005 Å |
| c | 27.7903 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2094.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.113 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.2199 |
| Weighted residual factors for all reflections included in the refinement | 0.2455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271616 (current) | 2021-12-24 | cif/ hkl/ Adding structures of 2243963 via cif-deposit CGI script. |
2243963.cif 2243963.hkl |
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