Information card for entry 7243079

Structure parameters

• Formula: C21 H18 N2
• Calculated formula: C21 H18 N2
• SMILES: N(c1ccc(cc1)C#N)(Cc1ccccc1)Cc1ccccc1
• Title of publication: BF3·Et2O as a metal-free catalyst for direct reductive amination of aldehydes with amines using formic acid as a reductant
• Authors of publication: Luo, Zhenli; Pan, Yixiao; Yao, Zhen; Yang, Ji; Zhang, Xin; Liu, Xintong; Xu, Lijin; Fan, Qing-Hua
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 5205 - 5211
• a: 15.6432 ± 0.0003 Å
• b: 13.2799 ± 0.0002 Å
• c: 17.6411 ± 0.0004 Å
• α: 90°
• β: 114.078 ± 0.002°
• γ: 90°
• Cell volume: 3345.9 ± 0.12 ų
• Cell temperature: 272 ± 1 K
• Ambient diffraction temperature: 272 ± 1 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: 0.0559
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No