Information card for entry 4116202

Structure parameters

• Chemical name: 3-[1-(4-Methoxyphenylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione
• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: O=C1C(=C(Nc2ccc(OC)cc2)C)C(=O)OC(=C1)C
• Title of publication: Evidence for Intramolecular N-H...O Resonance-Assisted Hydrogen Bonding in β-Enaminones and Related Heterodienes. A Combined Crystal-Structural, IR and NMR Spectroscopic, and Quantum-Mechanical Investigation
• Authors of publication: Paola Gilli; Valerio Bertolasi; Valeria Ferretti; Gastone Gilli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 10405 - 10417
• a: 12.999 ± 0.002 Å
• b: 7.547 ± 0.001 Å
• c: 13.974 ± 0.002 Å
• α: 90°
• β: 107.69 ± 0.01°
• γ: 90°
• Cell volume: 1306.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.1219
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No