Information card for entry 4035751

Structure parameters

• Formula: C18 H12 F I O2
• Calculated formula: C18 H12 F I O2
• SMILES: Fc1ccc(C(=O)Cc2c(I)c3c(c(O)c2)cccc3)cc1
• Title of publication: I₂-Mediated Iodobenzannulation of Yne-Allenones toward 1-Naphthols and Their Synthetic Application.
• Authors of publication: Li, Heng; Zhou, Peng; Xie, Feng; Hu, Jian-Qiang; Yang, Shi-Zhao; Wang, You-Jian; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13335 - 13343
• a: 12.9743 ± 0.0011 Å
• b: 5.0822 ± 0.0005 Å
• c: 23.572 ± 0.002 Å
• α: 90°
• β: 95.159 ± 0.001°
• γ: 90°
• Cell volume: 1548 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1171
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No