Information card for entry 4038542

Structure parameters

• Formula: C13 H7 Cl O3
• Calculated formula: C13 H7 Cl O3
• SMILES: Clc1ccc2C(=O)OC3(c2c1)C=CC(=O)C=C3
• Title of publication: PIFA-mediated dearomatizative spirocyclization of phenolic biarylic ketones via oxidation and C-C bond cleavage.
• Authors of publication: Zhao, Guihua; Li, Biqing; Wang, Shuangshuang; Liu, Man; Chen, Yuan; Wang, Bin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.126 ± 0.002 Å
• b: 11.093 ± 0.002 Å
• c: 18.301 ± 0.004 Å
• α: 90°
• β: 102.45 ± 0.03°
• γ: 90°
• Cell volume: 2205.6 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No