Information card for entry 4029496

Structure parameters

• Formula: C28 H20 N4
• Calculated formula: C28 H20 N4
• SMILES: n1c2n(c3c(c(c(C#N)c(c13)C#N)c1ccc(cc1)C)c1ccc(cc1)C)cccc2C
• 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: 17.989 ± 0.002 Å
• b: 6.8454 ± 0.0008 Å
• c: 21.7964 ± 0.0017 Å
• α: 90°
• β: 123.917 ± 0.006°
• γ: 90°
• Cell volume: 2227.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No