Information card for entry 4116200

Structure parameters

• Chemical name: 3-[1-(Phenylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione
• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: O=C1C(=C(Nc2ccccc2)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: 11.82 ± 0.001 Å
• b: 7.713 ± 0.001 Å
• c: 12.974 ± 0.001 Å
• α: 90°
• β: 91.12 ± 0.01°
• γ: 90°
• Cell volume: 1182.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.1022
• Goodness-of-fit parameter for all reflections: 1.163
• Goodness-of-fit parameter for significantly intense reflections: 1.173
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No