Information card for entry 1542703

Structure parameters

• Formula: C16 H15 F5 O3 S
• Calculated formula: C16 H15 F5 O3 S
• SMILES: S(F)(F)(F)(F)(F)[C@H](C(=O)OCc1ccccc1)[C@@H](O)c1ccccc1.S(F)(F)(F)(F)(F)[C@@H](C(=O)OCc1ccccc1)[C@H](O)c1ccccc1
• Title of publication: Anti-Selective Aldol Reactions of Pentafluorosulfanylacetic Acid Esters with Aldehydes Mediated by Dicyclohexylchloroborane.
• Authors of publication: Friese, Florian W.; Dreier, Anna-Lena; Matsnev, Andrej V.; Daniliuc, Constantin G.; Thrasher, Joseph S.; Haufe, Günter
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1012
• a: 5.584 ± 0.0004 Å
• b: 11.7071 ± 0.0009 Å
• c: 12.0947 ± 0.0009 Å
• α: 85.184 ± 0.005°
• β: 83.294 ± 0.005°
• γ: 87.881 ± 0.005°
• Cell volume: 782.18 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No