Information card for entry 4135015

Structure parameters

• Formula: C21 H22 N2 O
• Calculated formula: C21 H22 N2 O
• SMILES: O1[C@@H]2Cc3ccccc3[C@@H]2N=C1c1nc(ccc1)C1CCCCC1
• Title of publication: Enantioselective Ni-Catalyzed Electrochemical Synthesis of Biaryl Atropisomers.
• Authors of publication: Qiu, Hui; Shuai, Bin; Wang, Yun-Zhao; Liu, Dong; Chen, Yue-Gang; Gao, Pei-Sen; Ma, Hong-Xing; Chen, Song; Mei, Tian-Sheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 22
• Pages of publication: 9872 - 9878
• a: 6.7225 ± 0.0001 Å
• b: 8.4948 ± 0.0002 Å
• c: 29.8034 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.96 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No