Information card for entry 4023332

Structure parameters

• Chemical name: 3-methoxy-6-(4-methoxyphenyl)-4-(pyridin-4-yl)- pyridazine
• Formula: C17 H15 N3 O2
• Calculated formula: C17 H15 N3 O2
• SMILES: O(c1nnc(cc1c1ncccc1)c1ccc(OC)cc1)C
• 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: 4.0434 ± 0.0005 Å
• b: 21.962 ± 0.003 Å
• c: 15.6265 ± 0.0016 Å
• α: 90°
• β: 90.73 ± 0.01°
• γ: 90°
• Cell volume: 1387.5 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No