Information card for entry 1553161

Structure parameters

• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: O(C(=O)/C(=C(\NC(C)C)c1ccccc1)C#N)CC
• Title of publication: Aza-Knoevenagel-type condensation of secondary amides: direct access to N-monosubstituted β,β-difunctionalized enamines
• Authors of publication: Huang, Pei-Qiang; Ou, Wei; Ye, Jian-Liang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1094
• a: 18.06936 ± 0.00019 Å
• b: 17.802 ± 0.0002 Å
• c: 18.2203 ± 0.0002 Å
• α: 90°
• β: 90.5295 ± 0.001°
• γ: 90°
• Cell volume: 5860.69 ± 0.11 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0616
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No