Information card for entry 1540658

Structure parameters

• Formula: C14 H14 F4 O5 S
• Calculated formula: C14 H14 F4 O5 S
• SMILES: S(C(Cc1c(cc(OC)c(OC)c1)C(=O)F)C(=O)OC)C(F)(F)F
• Title of publication: Successive C‒C bond cleavage, fluorination, trifluoromethylthio- and pentafluorophenylthiolation under metal-free conditions to provide compounds with dual fluoro-functionalization
• Authors of publication: Saidalimu, Ibrayim; Suzuki, Shugo; Tokunaga, Etsuko; Shibata, Norio
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2106
• a: 8.1328 ± 0.0003 Å
• b: 19.0087 ± 0.0006 Å
• c: 10.727 ± 0.0004 Å
• α: 90°
• β: 104.653 ± 0.0009°
• γ: 90°
• Cell volume: 1604.39 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No