Information card for entry 1554976

Structure parameters

• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: N#CC(=C(\N)c1cccnc1)\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: 12.9687 ± 0.0003 Å
• b: 13.0705 ± 0.0003 Å
• c: 7.18 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1217.06 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No