Information card for entry 7061509

Structure parameters

• Formula: C40 H25.2 N4 O6
• Calculated formula: C40 H25.2 N4 O6
• Title of publication: Organocatalytic (5+1) benzannulation of Morita–Baylis–Hillman carbonates: synthesis of multisubstituted 4-benzylidene pyrazolones
• Authors of publication: He, Shurong; Wang, Jie; Zheng, Jinfeng; Luo, Qing-Qing; Leng, Haijun; Zheng, Sixiang; Peng, Cheng; Han, Bo; Zhan, Gu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 11617 - 11622
• a: 12.3454 ± 0.0005 Å
• b: 17.3923 ± 0.0006 Å
• c: 16.0726 ± 0.0006 Å
• α: 90°
• β: 95.603 ± 0.002°
• γ: 90°
• Cell volume: 3434.5 ± 0.2 ų
• Cell temperature: 285 ± 2 K
• Ambient diffraction temperature: 285 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No