Information card for entry 4034575

Structure parameters

• Formula: C16 H10 Cl F3 O2
• Calculated formula: C16 H10 Cl F3 O2
• SMILES: Cl[C@@H]1c2c(C(=O)O[C@H]1c1ccccc1)cc(cc2)C(F)(F)F.Cl[C@H]1c2c(C(=O)O[C@@H]1c1ccccc1)cc(cc2)C(F)(F)F
• Title of publication: Regioselective Chlorolactonization of Styrene-Type Carboxylic Esters and Amides via PhICl₂-Mediated Oxidative C-O/C-Cl Bond Formations.
• Authors of publication: Xing, Linlin; Zhang, Yong; Zhang, Yilin; Ai, Zhenkang; Li, Xuemin; Du, Yunfei; Deng, Jun; Zhao, Kang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13832 - 13840
• a: 8.30352 ± 0.00008 Å
• b: 8.62547 ± 0.00011 Å
• c: 10.50067 ± 0.00011 Å
• α: 106.302 ± 0.001°
• β: 101.893 ± 0.0009°
• γ: 103.836 ± 0.001°
• Cell volume: 670.1 ± 0.015 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No