Information card for entry 1554975

Structure parameters

• Formula: C17 H16 N2
• Calculated formula: C17 H16 N2
• SMILES: N#CC(=C(\N)c1cccc(c1)C)\Cc1ccccc1
• Title of publication: Utilization of nitriles as the nitrogen source: practical and economical construction of 4-aminopyrimidine and β-enaminonitrile skeletons
• Authors of publication: Zhu, Yingzu; Li, Yinghua; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3071
• a: 15.534 ± 0.0013 Å
• b: 6.291 ± 0.0003 Å
• c: 15.0837 ± 0.001 Å
• α: 90°
• β: 113.849 ± 0.009°
• γ: 90°
• Cell volume: 1348.18 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No