Information card for entry 4032552

Structure parameters

• Formula: C19 H17 N3 O3
• Calculated formula: C19 H17 N3 O3
• SMILES: O=C(OCC=C)N1C=C([C@@H]([C@H]2c3c(N(C2=O)C)cccc3)C=C1)C#N.O=C(OCC=C)N1C=C([C@H]([C@@H]2c3c(N(C2=O)C)cccc3)C=C1)C#N
• Title of publication: Trapping of Transient Zwitterionic Intermediates by N-Acylpyridinium Salts: A Palladium-Catalyzed Diastereoselective Three-Component Reaction.
• Authors of publication: Zhang, Dan; Kang, Zhenghui; Hu, Wenhao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5952 - 5958
• a: 8.4064 ± 0.0004 Å
• b: 9.1017 ± 0.0004 Å
• c: 12.6039 ± 0.0006 Å
• α: 92.23 ± 0.001°
• β: 106.615 ± 0.001°
• γ: 114.127 ± 0.001°
• Cell volume: 829.88 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2346
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No