Information card for entry 1572491

Structure parameters

• Formula: C27 H22 N2
• Calculated formula: C27 H22 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: 9.002 ± 0.0002 Å
• b: 10.8545 ± 0.0002 Å
• c: 12.0854 ± 0.0002 Å
• α: 109.707 ± 0.002°
• β: 101.745 ± 0.002°
• γ: 98.816 ± 0.002°
• Cell volume: 1056.44 ± 0.04 ų
• Cell temperature: 301.84 ± 0.1 K
• Ambient diffraction temperature: 301.84 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No