Information card for entry 7152133

Structure parameters

• Formula: C17 H16 N4 O
• Calculated formula: C17 H16 N4 O
• SMILES: O=C(CC(n1nnc(n1)c1ccccc1)C)c1ccccc1
• Title of publication: Acidic-functionalized ionic liquid as an efficient, green and reusable catalyst for hetero-Michael addition of nitrogen, sulfur and oxygen nucleophiles to α,β-unsaturated ketones.
• Authors of publication: Han, Feng; Yang, Lei; Li, Zhen; Xia, Chungu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 346 - 354
• a: 6.203 ± 0.002 Å
• b: 13.362 ± 0.005 Å
• c: 18.973 ± 0.007 Å
• α: 90°
• β: 106.802 ± 0.01°
• γ: 90°
• Cell volume: 1505.4 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No