Information card for entry 7155518

Structure parameters

• Formula: C17 H13 F O2
• Calculated formula: C17 H13 F O2
• SMILES: C12(c3ccccc3CO2)C(=C)c2c(CO1)c(ccc2)F
• Title of publication: Palladium-catalyzed intermolecular tandem cyclization reaction: a highly regioselective synthesis of functionalized 3H-spiro[isobenzofuran-1,3'-isochroman] scaffolds.
• Authors of publication: Wang, Liang; Li, Xuehu; Tao, Hua; Zhou, Xiang; Lu, Xihong; Du, Wenyue; Jiang, Tingting; Xin, Zhijun; Liang, Jianping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2403 - 2410
• a: 10.848 ± 0.002 Å
• b: 8.1961 ± 0.0016 Å
• c: 15.304 ± 0.003 Å
• α: 90°
• β: 103.597 ± 0.003°
• γ: 90°
• Cell volume: 1322.6 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No