Information card for entry 4518407

Structure parameters

• Formula: C25 H25 B0 F0 N O2
• Calculated formula: C25 H25 N O2
• SMILES: O=c1n2ccccc2cc2c1cc1c(CC[C@@H]3[C@@H]1CC[C@@]1(C)[C@H]3CCC1=O)c2
• Title of publication: Construction of Protoberberine Alkaloid Core through Palladium Carbene Bridging C‒H Bond Functionalization and Pyridine Dearomatization
• Authors of publication: Xin, Luoting; Wan, Wan; Yu, Yinghua; Wan, Qiuling; Ma, Liyao; Huang, Xueliang
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1570 - 1577
• a: 7.1212 ± 0.00006 Å
• b: 13.75566 ± 0.00014 Å
• c: 18.96034 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1857.29 ± 0.03 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 6
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.3415 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No