Information card for entry 7239934

Structure parameters

• Formula: C14 H11 N3
• Calculated formula: C14 H11 N3
• SMILES: C(#N)/C(=C(\c1ccccc1)N)c1ccccn1
• Title of publication: Temperature controlled condensation of nitriles: efficient and convenient synthesis of β-enaminonitriles, 4-aminopyrimidines and 4-amidinopyrimidines in one system
• Authors of publication: Li, Yinghua; Zhu, Yingzu; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 6576 - 6583
• a: 12.3235 ± 0.0003 Å
• b: 14.5512 ± 0.0003 Å
• c: 13.93 ± 0.0003 Å
• α: 90°
• β: 109.772 ± 0.003°
• γ: 90°
• Cell volume: 2350.69 ± 0.1 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: 0.0382
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No