Information card for entry 1540657

Structure parameters

• Formula: C17 H23 F2 N O5 S
• Calculated formula: C17 H23 F2 N O5 S
• SMILES: S(N(CC)CC)C(F)(C(=O)OC)Cc1cc(OC)c(OC)cc1C(F)=O
• 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: 38.0429 ± 0.0009 Å
• b: 5.96446 ± 0.00015 Å
• c: 19.5829 ± 0.0005 Å
• α: 90°
• β: 120.924 ± 0.0007°
• γ: 90°
• Cell volume: 3811.83 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.411
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No