Information card for entry 7116234

Structure parameters

• Formula: C25 H25 N3 O3
• Calculated formula: C25 H25 N3 O3
• SMILES: N1=C(NCCc2ccccc2)[C@]2([C@H]([C@@H](C1=O)C(=O)c1ccccc1)CCC[C@@H]2O)C#N.N1=C(NCCc2ccccc2)[C@@]2([C@@H]([C@H](C1=O)C(=O)c1ccccc1)CCC[C@H]2O)C#N
• 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: 18.9871 ± 0.0017 Å
• b: 18.0668 ± 0.0016 Å
• c: 12.546 ± 0.0011 Å
• α: 90°
• β: 94.438 ± 0.001°
• γ: 90°
• Cell volume: 4290.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1807
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No