Information card for entry 7218766

Structure parameters

• Formula: C17 H18 N4 O3
• Calculated formula: C17 H18 N4 O3
• SMILES: N1=C2OC(=C([C@@H]3[C@]2([C@H](C(=C1N)C#N)CCC3)C#N)C(=O)OCC)C.N1=C2OC(=C([C@H]3[C@@]2([C@@H](C(=C1N)C#N)CCC3)C#N)C(=O)OCC)C
• 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: 7.9219 ± 0.0008 Å
• b: 10.2365 ± 0.0013 Å
• c: 11.9557 ± 0.0014 Å
• α: 108.694 ± 0.002°
• β: 105.294 ± 0.001°
• γ: 100.37 ± 0.001°
• Cell volume: 847.9 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1167
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No