Information card for entry 7222922

Structure parameters

• Formula: C17 H11 I O2
• Calculated formula: C17 H11 I O2
• SMILES: c1(c(c2ccccc2cc1C(=O)c1ccccc1)I)O
• Title of publication: CuO/I2-mediated intramolecular annulation for the synthesis of 2-aroyl-3-hydroxy-4-iodonaphthalenes
• Authors of publication: Cai, Qun; Yang, Yan; Li, Deng-Kui; Jia, Feng-Cheng; Xu, Cheng; Wu, An-Xin
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.327 ± 0.004 Å
• b: 11.78 ± 0.005 Å
• c: 10.747 ± 0.004 Å
• α: 90°
• β: 94.54 ± 0.004°
• γ: 90°
• Cell volume: 1429.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No