Information card for entry 4515656

Structure parameters

• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: c1(ccccc1)/C=C/C(=N\c1ccccc1)C(C)C(=O)N1C(=O)OCC1
• Title of publication: Intermolecular [2 + 2] Cycloaddition/Isomerization of Allenyl Imides and Unactivated Imines for the Synthesis of 1-Azadienes Catalyzed by a Ni(ClO4)2·6H2O Lewis Acid
• Authors of publication: Pang, Shuai; Yang, Xing; Cao, Ze-Hun; Zhang, Yu-Long; Zhao, Yan; Huang, Yi-Yong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5193
• a: 13.218 ± 0.003 Å
• b: 8.696 ± 0.002 Å
• c: 16.546 ± 0.004 Å
• α: 90°
• β: 98.483 ± 0.004°
• γ: 90°
• Cell volume: 1881.1 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No