Information card for entry 7158725

Structure parameters

• Formula: C27 H30 N2 O5
• Calculated formula: C27 H30 N2 O5
• Title of publication: Pd-Catalyzed Three-Component Decarboxylative Coupling Reactions Among Alkylidene Pyrazolones, Allyl Carbonates and Active Methylene Compounds
• Authors of publication: Zhao, Hong-Wu; Zhang, Heng; Cai, Lu-Yu; Wang, Kuo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 22.1744 ± 0.0009 Å
• b: 7.6768 ± 0.0003 Å
• c: 29.6328 ± 0.0013 Å
• α: 90°
• β: 98.428 ± 0.004°
• γ: 90°
• Cell volume: 4989.9 ± 0.4 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No