Information card for entry 7121900

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• Title of publication: Copper-Catalyzed Cyclization of 2-Cyanobenzaldehydes and 2-Isocyanoacetates: an Efficient Strategy for the Synthesis of Substituted 1-Aminoisoquinolines
• Authors of publication: Bao, Wen; Wang, Jun-Qi; Xu, Xuetao; Zhang, Bang-Hong; Liu, Wei-Ting; Lei, Lin-Sheng; Liang, Huan; Zhang, Kun; Wang, Shao-Hua
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 28.7013 ± 0.0015 Å
• b: 28.7013 ± 0.0015 Å
• c: 6.9232 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4939 ± 0.5 ų
• Cell temperature: 295.26 ± 0.1 K
• Ambient diffraction temperature: 295.26 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No