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Information card for entry 2244140
Preview
| Coordinates | 2244140.cif |
|---|---|
| Structure factors | 2244140.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-[1-(2-Hydroxyphenylanilino)ethylidene]-6-methylpyran-2,4-dione |
|---|---|
| Formula | C14 H13 N O4 |
| Calculated formula | C14 H13 N O4 |
| SMILES | Oc1c(N/C(C)=C2\C(=O)C=C(OC2=O)C)cccc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT calculations of (<i>E</i>)-3-[1-(2-hydroxyphenylanilino)ethylidene]-6-methylpyran-2,4-dione |
| Authors of publication | Faraj, Imane; Oubella, Ali; Chkirate, Karim; Al Mamari, Khalil; Hökelek, Tuncer; Mague, Joel T.; El Ghayati, Lhoussaine; Sebbar, Nada Kheira; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 8 |
| Pages of publication | 864 - 870 |
| a | 11.6407 ± 0.0004 Å |
| b | 7.4412 ± 0.0002 Å |
| c | 42.2828 ± 0.0012 Å |
| α | 90° |
| β | 93.038 ± 0.002° |
| γ | 90° |
| Cell volume | 3657.42 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277013 (current) | 2022-07-30 | cif/ hkl/ Adding structures of 2244140 via cif-deposit CGI script. |
2244140.cif 2244140.hkl |
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Users of the data should acknowledge the original authors of the
structural data.