Information card for entry 7222923

Structure parameters

• Formula: C15 H9 I O2 S
• Calculated formula: C15 H9 I O2 S
• SMILES: c1(ccccc1)C(=O)c1c(c(c2c(c1)scc2)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: 16.603 ± 0.003 Å
• b: 4.1488 ± 0.0008 Å
• c: 19.295 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1329.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No