Information card for entry 7123726

Structure parameters

• Formula: C21 H25 N3 O4
• Calculated formula: C21 H25 N3 O4
• Title of publication: Enantioselective Synthesis of Isoquinoline-1,3(2H,4H)-dione Derivatives via Chiral Phosphoric Acid Catalyzed aza-Friedel−Crafts Reaction
• Authors of publication: you, yong; Lu, Wen-Ya; Xie, Ke-Xin; Zhao, Jian-Qiang; Wang, Zhen-Hua; Yuan, Weicheng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.81497 ± 0.0001 Å
• b: 10.81497 ± 0.0001 Å
• c: 37.0777 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4336.74 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No