Information card for entry 1565907

Structure parameters

• Formula: C27 H27 N O3
• Calculated formula: C27 H27 N O3
• SMILES: O=C([C@H]1[C@@H](c2c(N([C@@H]1c1ccccc1)C)ccc(c2)C)c1ccccc1)C(=O)OCC.O=C([C@@H]1[C@@H](c2ccccc2)c2cc(ccc2N([C@H]1c1ccccc1)C)C)C(=O)OCC
• Title of publication: Borane-catalyzed cascade Friedel–Crafts alkylation/[1,5]-hydride transfer/Mannich cyclization to afford tetrahydroquinolines
• Authors of publication: Zhang, Bei-Bei; Peng, Shuo; Wang, Feiyi; Lu, Cuifen; Nie, Junqi; Chen, Zuxing; Yang, Guichun; Ma, Chao
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 775 - 780
• a: 5.7626 ± 0.0001 Å
• b: 21.7654 ± 0.0003 Å
• c: 36.032 ± 0.0005 Å
• α: 90°
• β: 91.845 ± 0.001°
• γ: 90°
• Cell volume: 4516.98 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No