Information card for entry 4515695

Structure parameters

• Formula: C23 H21 N O
• Calculated formula: C23 H21 N O
• SMILES: N1=C(CCC1(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
• Title of publication: Dual Role of Aryl Iodide in Cascade C‒H Arylation/Amination: Arylation Reagent and Cocatalyst for C‒N Formation
• Authors of publication: Li, Deng-Yuan; Liu, Shuo; Chen, Shuang; Wang, An; Zhu, Xiao-Ping; Liu, Pei-Nian
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6407
• a: 11.8311 ± 0.0015 Å
• b: 12.7714 ± 0.0017 Å
• c: 12.7734 ± 0.0016 Å
• α: 69.209 ± 0.003°
• β: 81.613 ± 0.003°
• γ: 86.471 ± 0.003°
• Cell volume: 1785 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No