Information card for entry 4037832

Structure parameters

• Common name: N-Phenyl-2-(pyridin-2-yl)benzamide
• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O=C(Nc1ccccc1)c1c(cccc1)c1ncccc1
• Title of publication: Identification of the Side Products That Diminish the Yields of the Monoamidated Product in Metal-Catalyzed C–H Amidation of 2-Phenylpyridine with Arylisocyanates
• Authors of publication: McKay, Alasdair I.; Altalhi, Weam A. O.; McInnes, Lachlan E.; Czyz, Milena L.; Canty, Allan J.; Donnelly, Paul S.; O’Hair, Richard A. J.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 8.3094 ± 0.0003 Å
• b: 10.6542 ± 0.0003 Å
• c: 16.6643 ± 0.0003 Å
• α: 102.728 ± 0.0019°
• β: 90.133 ± 0.002°
• γ: 102.615 ± 0.003°
• Cell volume: 1402.33 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0539
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No