Information card for entry 4514664

Structure parameters

• Formula: C20 H21 N
• Calculated formula: C20 H21 N
• SMILES: N1(c2ccccc2[C@@]2(C)CC(=C(c3ccccc3)[C@@H]12)C)C.N1(c2ccccc2[C@]2(C)CC(=C(c3ccccc3)[C@H]12)C)C
• 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: 10.3039 ± 0.0015 Å
• b: 11.9306 ± 0.0018 Å
• c: 12.985 ± 0.002 Å
• α: 90°
• β: 90.816 ± 0.004°
• γ: 90°
• Cell volume: 1596.1 ± 0.4 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: 0.0564
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No