Information card for entry 7218765

Structure parameters

• Formula: C19 H20 N4 O2
• Calculated formula: C19 H20 N4 O2
• SMILES: N1=C(N)[C@]2(C3=C([C@H]4[C@@](C1=O)([C@@H]2CCC4)C#N)C(=O)CC(C3)(C)C)C#N.N1=C(N)[C@@]2(C3=C([C@@H]4[C@](C1=O)([C@H]2CCC4)C#N)C(=O)CC(C3)(C)C)C#N
• Title of publication: Selective synthesis of polyfunctionalized hydroisoquinoline derivatives via three-component domino reaction
• Authors of publication: Zhang, Juanjuan; Hu, Jun-Die; Cao, Cheng-Pao; Dou, Guo-Lan; Fu, Lei; Huang, Zhi-Bin; Shi, DaQing
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.7983 ± 0.0008 Å
• b: 15.7822 ± 0.0014 Å
• c: 14.37 ± 0.0013 Å
• α: 90°
• β: 98.509 ± 0.001°
• γ: 90°
• Cell volume: 1749.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No