Information card for entry 7239928

Structure parameters

• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: O(c1cccc(C(=C(N)\Cc2cccc(OC)c2)\C#N)c1)C
• 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: 7.5587 ± 0.0004 Å
• b: 8.8898 ± 0.0007 Å
• c: 12.5059 ± 0.0007 Å
• α: 74.341 ± 0.006°
• β: 74.736 ± 0.005°
• γ: 67.915 ± 0.006°
• Cell volume: 737.35 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No