Information card for entry 7135129

Structure parameters

• Chemical name: 3-(1-fluoro-2-(naphthalen-2-yl)-2-oxoethyl)-2-methoxy-3,4-dihydroisoquinolin-1(2H)-one
• Formula: C22 H18 F N O3
• Calculated formula: C22 H18 F N O3
• Title of publication: Rh(III)-catalyzed C-H activation/β-F elimination/Michael addition: diastereoselective access to dihydroisoquinolinones featuring β-amino α-fluorocarbonyl motif.
• Authors of publication: Lin, Wei; Luo, Zhenli; Zhu, Huixuan; Hu, Jinhui; Xiong, Zhuang; Wu, Jia-Qiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 94
• Pages of publication: 18709 - 18712
• a: 11.0201 ± 0.0003 Å
• b: 7.3436 ± 0.0002 Å
• c: 21.6386 ± 0.0006 Å
• α: 90°
• β: 94.376 ± 0.002°
• γ: 90°
• Cell volume: 1746.05 ± 0.08 ų
• Cell temperature: 213 ± 20 K
• Ambient diffraction temperature: 213 ± 20 K
• Number of distinct elements: 5
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No