Information card for entry 7129088

Structure parameters

• Formula: C20 H19 N O2
• Calculated formula: C20 H19 N O2
• SMILES: O=C1N(c2c(C3C1(CC=3c1ccc(OC)cc1)C)cccc2)C
• Title of publication: Nickel-catalyzed cyclization of 1,7-enynes for the selective synthesis of dihydrocyclobuta[<i>c</i>]quinolin-3-ones and benzo[<i>b</i>]azocin-2-ones.
• Authors of publication: Li, Qiao; Cai, Yun; Hu, Yuanyuan; Jin, Hongwei; Chen, Fener; Liu, Yunkui; Zhou, Bingwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 88
• Pages of publication: 11657 - 11660
• a: 36.302 ± 0.004 Å
• b: 8.042 ± 0.001 Å
• c: 5.3509 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1562.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No