Information card for entry 1516100

Structure parameters

• Formula: C22 H18 N2
• Calculated formula: C22 H18 N2
• SMILES: n1(cc(nc1c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: CuI/BF3·Et2O cocatalyzed aerobic dehydrogenative reactions of ketones with benzylamines: facile synthesis of substituted imidazoles.
• Authors of publication: Cai, Zhong-Jian; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6068 - 6071
• a: 9.768 ± 0.002 Å
• b: 11.392 ± 0.003 Å
• c: 15.15 ± 0.003 Å
• α: 90°
• β: 97.216 ± 0.006°
• γ: 90°
• Cell volume: 1672.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No