Information card for entry 7160295

Structure parameters

• Formula: C18 H14 I N3 O
• Calculated formula: C18 H14 I0.5 N3 O
• Title of publication: Metal-free radical cascade cyclization/haloazidation of enynones to access functionalized 1-indanones.
• Authors of publication: Yan, Hua-Feng; Zou, Xiao; Wang, Jian-Qiang; Guo, Cheng; Zuo, Hang-Dong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 1067 - 1072
• a: 10.5176 ± 0.0003 Å
• b: 42.1854 ± 0.0013 Å
• c: 7.4578 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3308.95 ± 0.16 ų
• Cell temperature: 100.1 ± 0.7 K
• Ambient diffraction temperature: 100.1 ± 0.7 K
• Number of distinct elements: 5
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No