Information card for entry 4029493

Structure parameters

• Formula: C29 H23 Cl2 N5
• Calculated formula: C29 H23 Cl2 N5
• SMILES: N1C2=C([C@@H]([C@H]([C@@H]([C@]2(n2ccccc=12)C#N)c1ccc(cc1)C)c1ccc(cc1)C)C#N)C#N.ClCCl.N1C2=C([C@H]([C@@H]([C@H]([C@@]2(n2ccccc=12)C#N)c1ccc(cc1)C)c1ccc(cc1)C)C#N)C#N.ClCCl
• 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: 26.535 ± 0.003 Å
• b: 10.0033 ± 0.0013 Å
• c: 21.122 ± 0.003 Å
• α: 90°
• β: 107.909 ± 0.002°
• γ: 90°
• Cell volume: 5334.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No