Information card for entry 4116207

Structure parameters

• Chemical name: o-Acetoacetotoluidide
• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• 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: 7.502 ± 0.001 Å
• b: 12.181 ± 0.003 Å
• c: 10.846 ± 0.001 Å
• α: 90 ± 0°
• β: 100.44 ± 0.01°
• γ: 90 ± 0°
• Cell volume: 974.7 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No