Information card for entry 1565906

Structure parameters

• Formula: C24 H29 N O3
• Calculated formula: C24 H29 N O3
• SMILES: O(C(=O)C(=O)[C@@H]1[C@@H](c2ccccc2)c2cc(ccc2N(C1)C)C(C)(C)C)CC.O(C(=O)C(=O)[C@H]1[C@H](c2ccccc2)c2cc(ccc2N(C1)C)C(C)(C)C)CC
• 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: 32.9756 ± 0.0004 Å
• b: 9.2126 ± 0.0001 Å
• c: 13.7861 ± 0.0002 Å
• α: 90°
• β: 101.232 ± 0.001°
• γ: 90°
• Cell volume: 4107.88 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No