Information card for entry 7155069

Structure parameters

• Chemical name: 7a-methyl-2-phenyl-2-(trifluoromethyl)-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
• Formula: C15 H13 F3 O3
• Calculated formula: C15 H13 F3 O3
• SMILES: C([C@]1(c2ccccc2)O[C@@]2([C@@H](CC(=O)C=C2)O1)C)(F)(F)F.C([C@@]1(c2ccccc2)O[C@]2([C@H](CC(=O)C=C2)O1)C)(F)(F)F
• Title of publication: Catalytic stereoselective cascade reactions of quinols with trifluoromethyl ketones: direct access to CF3-containing 1,3-dioxolanes.
• Authors of publication: Li, Feng; Wang, Jingjing; Xu, Mengmeng; Zhao, Xiaobo; Zhou, Xiaohong; Zhao, Wen-Xian; Liu, Lantao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 3981 - 3988
• a: 28.78 ± 0.03 Å
• b: 6.621 ± 0.007 Å
• c: 15.245 ± 0.018 Å
• α: 90°
• β: 106.775 ± 0.015°
• γ: 90°
• Cell volume: 2781 ± 5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No