Information card for entry 4513880

Structure parameters

• Formula: C26 H20 N2 O
• Calculated formula: C26 H20 N2 O
• SMILES: O=c1n2c(nc3c1cccc3)cc(c(c2c1ccccc1)CC)c1ccccc1
• Title of publication: Merging C‒H Bond Functionalization with Amide Alcoholysis: En Route to 2-Aminopyridines
• Authors of publication: Kumar, Dinesh; Vemula, Sandeep R.; Cook, Gregory R.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3531
• a: 12.5358 ± 0.0005 Å
• b: 12.9306 ± 0.0005 Å
• c: 14.235 ± 0.0006 Å
• α: 66.91 ± 0.002°
• β: 68.341 ± 0.003°
• γ: 69.341 ± 0.002°
• Cell volume: 1913.41 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0937
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No