Information card for entry 4038606

Structure parameters

• Formula: C32 H24 N2 O
• Calculated formula: C32 H26 N2 O
• SMILES: N1C(c2ccc(cc2)C)=C(C#N)C(=CC1(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
• Title of publication: Synthesis of 1,6-Dihydropyridine-3-carbonitrile Derivatives via Lewis Acid-Catalyzed Annulation of Propargylic Alcohols with (E)-3-amino-3-phenylacrylonitriles.
• Authors of publication: Du, Li-Juan; Zhang, Yuecheng; Zhang, Hong-Yu; Yin, Guohui; Wang, Xiao-Yan; Zhao, Jiquan; Han, Ya-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.2416 ± 0.0005 Å
• b: 18.9953 ± 0.0011 Å
• c: 14.738 ± 0.0007 Å
• α: 90°
• β: 103.756 ± 0.005°
• γ: 90°
• Cell volume: 2513 ± 0.2 ų
• Cell temperature: 292.9 ± 0.1 K
• Ambient diffraction temperature: 292.9 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1375
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No