Information card for entry 4029488

Structure parameters

• Formula: C32 H23 N4 O0
• Calculated formula: C31 H23 N4
• SMILES: c1(c(c2ccc(cc2)C)c2c([nH]c(c2C#N)N)c(c2ccc(C)cc2)c1C#N)c1ccc(cc1)C
• 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: 11.3527 ± 0.0011 Å
• b: 13.0321 ± 0.0013 Å
• c: 17.9267 ± 0.0018 Å
• α: 90°
• β: 96.385 ± 0.001°
• γ: 90°
• Cell volume: 2635.8 ± 0.5 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: 0.072
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No