Information card for entry 4023333

Structure parameters

• Chemical name: 2-benzyl-6-phenyl-4-(pyridin-2-yl)pyridazin-3(2H)-one
• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: O=c1n(nc(cc1c1ncccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Functionalized Heteroarylpyridazines and Pyridazin-3(2H)-one Derivatives via Palladium-Catalyzed Cross-Coupling Methodology
• Authors of publication: Kate M. Clapham; Andrei S. Batsanov; Ryan D. R. Greenwood; Martin R. Bryce; Amy E. Smith; Brian Tarbit
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2176 - 2181
• a: 4.7192 ± 0.0005 Å
• b: 32.701 ± 0.003 Å
• c: 10.7657 ± 0.001 Å
• α: 90°
• β: 90.55 ± 0.01°
• γ: 90°
• Cell volume: 1661.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No