Information card for entry 1519651

Structure parameters

• Formula: C14 H15 F3 O4 S
• Calculated formula: C14 H15 F3 O4 S
• SMILES: S(C(F)(F)F)(=C(C(=O)OC)C(=O)OC)CCc1ccccc1
• Title of publication: Trifluoromethyl-substituted sulfonium ylide: rh-catalyzed carbenoid addition to trifluoromethylthioether.
• Authors of publication: Liu, Yafei; Shao, Xinxin; Zhang, Panpan; Lu, Long; Shen, Qilong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2752 - 2755
• a: 5.4571 ± 0.0005 Å
• b: 34.89 ± 0.003 Å
• c: 7.6271 ± 0.0007 Å
• α: 90°
• β: 96.378 ± 0.002°
• γ: 90°
• Cell volume: 1443.2 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No