Information card for entry 4116204

Structure parameters

• Chemical name: 3-[1-(4-Chlorophanylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione
• Formula: C14 H12 Cl N O3
• Calculated formula: C14 H12 Cl N O3
• SMILES: Clc1ccc(NC(=C2C(=O)C=C(OC2=O)C)C)cc1
• 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: 7.3373 ± 0.0005 Å
• b: 8.2919 ± 0.0005 Å
• c: 10.59 ± 0.009 Å
• α: 98.525 ± 0.009°
• β: 102.805 ± 0.005°
• γ: 91.989 ± 0.007°
• Cell volume: 619.8 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.1074
• Goodness-of-fit parameter for all reflections: 1.162
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No