Information card for entry 4029497

Structure parameters

• Formula: C26 H14 Cl2 N4
• Calculated formula: C26 H14 Cl2 N4
• SMILES: Clc1ccc(c2c(c3ccc(Cl)cc3)c(C#N)c(C#N)c3nc4n(cccc4C)c23)cc1
• 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: 16.979 ± 0.002 Å
• b: 7.1536 ± 0.0009 Å
• c: 18.099 ± 0.002 Å
• α: 90°
• β: 103.972 ± 0.002°
• γ: 90°
• Cell volume: 2133.3 ± 0.4 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: 0.0827
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No