Information card for entry 4023329

Structure parameters

• Chemical name: 3-methoxy-6-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)pyridazine
• Formula: C18 H23 B N2 O4
• Calculated formula: C18 H23 B N2 O4
• SMILES: O(c1nnc(cc1B1OC(C(O1)(C)C)(C)C)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: 7.07 ± 0.0007 Å
• b: 22.418 ± 0.002 Å
• c: 11.2301 ± 0.0012 Å
• α: 90°
• β: 98.45 ± 0.01°
• γ: 90°
• Cell volume: 1760.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No