Information card for entry 4116203

Structure parameters

• Chemical name: 3-[1-(4-Chlorophenylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione
• Formula: C14 H12 Cl N O3
• Calculated formula: C14 H12 Cl N O3
• 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: 7.401 ± 0.001 Å
• b: 8.364 ± 0.002 Å
• c: 10.683 ± 0.002 Å
• α: 97.51 ± 0.01°
• β: 103.45 ± 0.01°
• γ: 92.69 ± 0.01°
• Cell volume: 635.6 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 2.14
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No