Information card for entry 4029492

Structure parameters

• Formula: C39 H42 N4 O
• Calculated formula: C39 H42 N4 O
• SMILES: c1(c(c2c([nH]c(c2C#N)[NH3+])c(c1C#N)c1ccc(cc1)C(C)C)c1ccc(C(C)C)cc1)c1ccc(cc1)C(C)C.OCC
• Title of publication: One-step synthesis of pyrido[1,2-a]benzimidazole derivatives by a novel multicomponent reaction of chloroacetonitrile, malononitrile, aromatic aldehyde, and pyridine.
• Authors of publication: Yan, Chao Guo; Wang, Qi Fang; Song, Xiao Kai; Sun, Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 710 - 718
• a: 12.8905 ± 0.0014 Å
• b: 18.936 ± 0.002 Å
• c: 14.3773 ± 0.0015 Å
• α: 90°
• β: 91.727 ± 0.002°
• γ: 90°
• Cell volume: 3507.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.097
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No