Information card for entry 7153799

Structure parameters

• Formula: C27 H25 N5
• Calculated formula: C27 H25 N5
• SMILES: N#CC1(C(c2ccc(C)cc2)C(C(=C1NC(C)(C)C)c1ccc(cc1)C)(C#N)C#N)C#N
• Title of publication: DABCO-mediated isocyanide-based multicomponent reaction: synthesis of highly substituted cyclopentenes.
• Authors of publication: Wen, Li-Rong; Lan, Ming-Chao; Yuan, Wen-Kui; Li, Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 26
• Pages of publication: 4628 - 4632
• a: 12.6638 ± 0.0017 Å
• b: 16.757 ± 0.002 Å
• c: 22.426 ± 0.003 Å
• α: 90°
• β: 91.22 ± 0.003°
• γ: 90°
• Cell volume: 4757.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No