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Information card for entry 2242325
Preview
| Coordinates | 2242325.cif |
|---|---|
| Structure factors | 2242325.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-6-methyl-2-oxo-3-[1-(<i>p</i>-ethoxyiminio)ethyl]-2<i>H</i>-pyran-4-olate |
|---|---|
| Formula | C16 H17 N O4 |
| Calculated formula | C16 H17 N O4 |
| SMILES | O=C1C=C(OC(=O)/C1=C(/Nc1ccc(OCC)cc1)C)C |
| Title of publication | Crystal structure and DFT study of the zwitterionic form of 3-{(<i>E</i>)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2<i>H</i>-pyran-4-olate |
| Authors of publication | Djedouani, Amel; Anak, Barkahem; Tabti, Salima; Cleymand, Franck; François, Michel; Fleutot, Solenne |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 172 - 175 |
| a | 21.0983 ± 0.0013 Å |
| b | 7.7792 ± 0.0005 Å |
| c | 17.7036 ± 0.0011 Å |
| α | 90° |
| β | 105.564 ± 0.002° |
| γ | 90° |
| Cell volume | 2799.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2242325.cif 2242325.hkl |
| 205326 | 2018-01-17 | cif/ hkl/ Adding structures of 2242325 via cif-deposit CGI script. |
2242325.cif 2242325.hkl |
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Users of the data should acknowledge the original authors of the
structural data.