Information card for entry 7135091

Structure parameters

• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• Title of publication: Base-promoted [3+2] annulation of <i>N</i>-aminoisoquinolinium derivatives with cyclic iodonium ylide/2,2-difluorovinyl tosylate.
• Authors of publication: Liu, Xiang; Wu, Wen-Rong; Ma, Shaohong; Chen, Juan; Meng, Yuan-Jie; Yang, Zi-Feng; Zhang, Shang-Shi; Feng, Pengju
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 90
• Pages of publication: 17673 - 17676
• a: 8.8248 ± 0.0002 Å
• b: 13.1914 ± 0.0003 Å
• c: 11.6734 ± 0.0003 Å
• α: 90°
• β: 102.126 ± 0.002°
• γ: 90°
• Cell volume: 1328.6 ± 0.06 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.0506
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No