Information card for entry 4514665

Structure parameters

• Formula: C20 H21 N
• Calculated formula: C20 H21 N
• SMILES: CC1=C([C@H]2[C@](C1)(C)c1c(cccc1)N2C)c1ccccc1.CC1=C([C@@H]2[C@@](C1)(C)c1c(cccc1)N2C)c1ccccc1
• Title of publication: Ni-Catalyzed Regio- and Enantioselective Domino Reductive Cyclization: One-Pot Synthesis of 2,3-Fused Cyclopentannulated Indolines
• Authors of publication: Ping, Yuanyuan; Wang, Kuai; Pan, Qi; Ding, Zhengtian; Zhou, Zhijun; Guo, Ya; Kong, Wangqing
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7335
• a: 10.2763 ± 0.0006 Å
• b: 11.8965 ± 0.0006 Å
• c: 12.9403 ± 0.0007 Å
• α: 90°
• β: 90.785 ± 0.003°
• γ: 90°
• Cell volume: 1581.83 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No