Information card for entry 1553162

Structure parameters

• Formula: C10 H9 F3 O2 S2
• Calculated formula: C10 H9 F3 O2 S2
• SMILES: s1cccc1/C=C(CSC(F)(F)F)/C(=O)OC
• Title of publication: Solvent-controlled nucleophilic trifluoromethylthiolation of Morita‒Baylis‒Hillman carbonates: dual roles of DABCO in activating the Zard's trifluoromethylthiolation reagent and the MBH carbonates
• Authors of publication: Yang, Hai-Bin; Fan, Xing; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1088
• a: 9.4647 ± 0.0007 Å
• b: 5.7312 ± 0.0005 Å
• c: 22.1678 ± 0.0018 Å
• α: 90°
• β: 100.283 ± 0.001°
• γ: 90°
• Cell volume: 1183.16 ± 0.17 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: 0.0717
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No