Information card for entry 7116233

Structure parameters

• Formula: C24 H23 N3 O4
• Calculated formula: C24 H23 N3 O4
• SMILES: N1C(=O)[C@H]([C@@H]2CCC[C@H](O)[C@]2(/C1=N/c1ccc(OC)cc1)C#N)C(=O)c1ccccc1
• Title of publication: Highly selective synthesis of functionalized polyhydroisoquinoline derivatives via a three-component domino reaction.
• Authors of publication: Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Zhang, Juan-Juan; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1528 - 1531
• a: 6.8289 ± 0.0007 Å
• b: 13.5136 ± 0.0012 Å
• c: 12.1421 ± 0.0011 Å
• α: 90°
• β: 106.143 ± 0.002°
• γ: 90°
• Cell volume: 1076.33 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No