Information card for entry 7159326

Structure parameters

• Formula: C22 H19 N3
• Calculated formula: C22 H19 N3
• SMILES: N12c3c(cccc3)C(=C(C#N)C#N)[C@H]([C@H]2CCC1)Cc1ccccc1.N12c3c(cccc3)C(=C(C#N)C#N)[C@@H]([C@@H]2CCC1)Cc1ccccc1
• Title of publication: Chemoselective and diastereoselective construction of 4-alkylidene-tetrahydroquinoline <i>via</i> a redox-neutral vinylogous cascade [1,7]-hydride transfer/6-<i>endo-trig</i> cyclization strategy.
• Authors of publication: Wang, Yufeng; Li, Qiang; Song, Xiaopei; Wang, Jing; Yin, Xiangcong; Li, Shuai-Shuai; Wang, Liang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 4007 - 4012
• a: 12.6563 ± 0.0006 Å
• b: 9.6499 ± 0.0004 Å
• c: 14.6371 ± 0.0007 Å
• α: 90°
• β: 104.392 ± 0.005°
• γ: 90°
• Cell volume: 1731.56 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No