Information card for entry 2242325

Structure parameters

• 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 ų
• 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