Information card for entry 7151907

Structure parameters

• Formula: C16 H19 N5
• Calculated formula: C16 H19 N5
• SMILES: n1c(N)c(c(N)c(c1CCCC=C1CCCC1)C#N)C#N
• Title of publication: New multicomponent cyclization: domino synthesis of pentasubstituted pyridines under solvent-free conditions.
• Authors of publication: Jiang, Bo; Wang, Xiang; Shi, Feng; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4025 - 4028
• a: 9.0838 ± 0.0014 Å
• b: 24.279 ± 0.002 Å
• c: 14.5751 ± 0.0018 Å
• α: 90°
• β: 102.451 ± 0.002°
• γ: 90°
• Cell volume: 3138.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.143
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No