Information card for entry 1554972

Structure parameters

• Formula: C20 H17 N O
• Calculated formula: C20 H17 N O
• SMILES: O=C1C2(N(C=CCC2)C(=C1)c1ccccc1)c1ccccc1
• Title of publication: Ligandless nickel-catalyzed transfer hydrogenation of alkenes and alkynes using water as the hydrogen donor
• Authors of publication: Hu, Xiaoping; Wang, Gaonan; Qin, Chunxiang; Xie, Xin; Zhang, Chunli; Xu, Wei; Liu, Yuanhong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2619
• a: 14.5964 ± 0.0005 Å
• b: 13.9382 ± 0.0005 Å
• c: 14.6669 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2983.94 ± 0.18 ų
• Cell temperature: 194 ± 2 K
• Ambient diffraction temperature: 194 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No