Information card for entry 1567898

Structure parameters

• Formula: C28 H20 F N O2
• Calculated formula: C28 H20 F N O2
• SMILES: O1C(=C(C(c2ccccc12)c1ccc(F)cc1)C(=O)c1ccccc1)Nc1ccccc1
• Title of publication: An expeditious FeCl3-catalyzed cascade 1,4-conjugate addition/annulation/1,5-H shift sequence for modular access of all-pyrano-moiety-substituted chromenes
• Authors of publication: He, Xinwei; Li, Ruxue; Choy, Pui Ying; Duan, Jiahui; Yin, Zhenzhen; Xu, Keke; Tang, Qiang; Zhong, RongLin; Shang, Yongjia; Kwong, Fuk Yee
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.5747 ± 0.0019 Å
• b: 9.6132 ± 0.0018 Å
• c: 12.847 ± 0.003 Å
• α: 101.581 ± 0.006°
• β: 95.065 ± 0.007°
• γ: 111.403 ± 0.006°
• Cell volume: 1061.5 ± 0.4 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No