Information card for entry 2212641

Structure parameters

• Chemical name: (E)-6-methyl-2-oxo-3-[1-(p-tolyliminio)ethyl]-2H-pyran-4-olate
• Formula: C15 H15 N O3
• Calculated formula: C15 H15 N O3
• SMILES: CC1=CC(=O)C(C(=O)O1)=C(Nc1ccc(cc1)C)C
• Title of publication: Zwitterionic (<i>E</i>)-6-methyl-2-oxo-3-[1-(<i>p</i>-tolyliminio)ethyl]-2<i>H</i>-pyran-4-olate
• Authors of publication: Djedouani, Amel; Bendaas, Abderrahmen; Boufas, Sihem; Allain, Magali; Bouet, Gilles; Khan, Mustayeen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1271 - o1273
• a: 14.131 ± 0.002 Å
• b: 7.8128 ± 0.0006 Å
• c: 12.841 ± 0.002 Å
• α: 90°
• β: 109.92 ± 0.02°
• γ: 90°
• Cell volume: 1332.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes