Information card for entry 4029494

Structure parameters

• Formula: C32 H29 N5
• Calculated formula: C32 H29 N5
• SMILES: n12[C@]3([C@@H]([C@H]([C@@H](C(=C3N=c1cccc2)C#N)C#N)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)C#N.n12[C@@]3([C@H]([C@@H]([C@H](C(=C3N=c1cccc2)C#N)C#N)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)C#N
• 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: 30.75 ± 0.03 Å
• b: 10.011 ± 0.012 Å
• c: 21.55 ± 0.02 Å
• α: 90°
• β: 114.819 ± 0.013°
• γ: 90°
• Cell volume: 6021 ± 11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.2448
• Residual factor for significantly intense reflections: 0.2321
• Weighted residual factors for significantly intense reflections: 0.6113
• Weighted residual factors for all reflections included in the refinement: 0.6212
• Goodness-of-fit parameter for all reflections included in the refinement: 3.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No