Information card for entry 4116205

Structure parameters

• Chemical name: N,N'-3-Azapentane-1,5-bis[3-(1-aminoethylidene)-6-methyl-3H-pyran- 2,4-dione]
• Formula: C20 H25 N3 O6
• Calculated formula: C20 H25 N3 O6
• 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: 13.21 ± 0.004 Å
• b: 14.666 ± 0.002 Å
• c: 10.13 ± 0.003 Å
• α: 90 ± 0°
• β: 92.46 ± 0.02°
• γ: 90 ± 0°
• Cell volume: 1960.8 ± 0.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.96
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No