Information card for entry 1554974

Structure parameters

• Common name: aminopyrimidine.toluene
• Formula: C30 H27 N3
• Calculated formula: C30 H27 N3
• SMILES: Nc1nc(nc(c1Cc1ccccc1)c1ccccc1)c1ccccc1.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: 14.929 ± 0.0003 Å
• b: 5.74297 ± 0.00008 Å
• c: 27.7627 ± 0.0005 Å
• α: 90°
• β: 104.785 ± 0.0018°
• γ: 90°
• Cell volume: 2301.48 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No