Information card for entry 4023331

Structure parameters

• Chemical name: 3-methoxy-6-phenyl-4-(pyrimidin-5-yl)pyridazine
• Formula: C15 H12 N4 O
• Calculated formula: C15 H12 N4 O
• SMILES: O(c1nnc(cc1c1cncnc1)c1ccccc1)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: 3.8868 ± 0.0004 Å
• b: 10.5556 ± 0.0012 Å
• c: 15.3809 ± 0.0017 Å
• α: 76.94 ± 0.01°
• β: 83.2 ± 0.01°
• γ: 81.19 ± 0.01°
• Cell volume: 605.16 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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 all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No