Information card for entry 1572154

Structure parameters

• Formula: C35 H34 N2 O2
• Calculated formula: C35 H34 N2 O2
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]3C[C@@H](c4c(c5ccccc5cc4)c4ncccc4C)[C@H]([C@@H]12)C3)c1ccccc1C(C)(C)C
• Title of publication: Access to distal biaxial atropisomers by iridium catalyzed asymmetric C-H alkylation.
• Authors of publication: Hu, Xueqing; Zhao, Yunxu; He, Tong; Niu, Caoyue; Liu, Feipeng; Jia, Wei; Mu, Yi; Li, Xingwei; Rong, Zi-Qiang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 13541 - 13549
• a: 10.8233 ± 0.0006 Å
• b: 7.0541 ± 0.0004 Å
• c: 18.1771 ± 0.001 Å
• α: 90°
• β: 94.633 ± 0.002°
• γ: 90°
• Cell volume: 1383.26 ± 0.13 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0321
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No