Information card for entry 4116206

Structure parameters

• Chemical name: 3-(3-methoxyphenylamino)-5,5-dimethyl-2-nitroso-2-cyclohexen-1-one
• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 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: 8.934 ± 0.002 Å
• b: 10.93 ± 0.001 Å
• c: 8.044 ± 0.003 Å
• α: 106.24 ± 0.02°
• β: 114.49 ± 0.02°
• γ: 83.28 ± 0.01°
• Cell volume: 686.3 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No