Information card for entry 1572488

Structure parameters

• Formula: C21 H20 N2
• Calculated formula: C21 H20 N2
• Title of publication: CCC Pincer Ru Complex-Catalyzed C-H Vinylation/6π-E-Cyclization of Aldimines for Constructing 4H-Pyrido[1,2-a]pyrimidines
• Authors of publication: Cai, Heng; Tu, Yong Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Ka, Lu; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 5.9659 ± 0.0002 Å
• b: 12.6239 ± 0.0005 Å
• c: 21.0785 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587.48 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No