Information card for entry 4032034

Structure parameters

• Formula: C9 H5 F5 O2 S
• Calculated formula: C9 H5 F5 O2 S
• SMILES: S(F)(F)(F)(F)(F)c1cc2c(oc1=O)cccc2
• Title of publication: SF5-Enolates in Ti(IV)-Mediated Aldol Reactions.
• Authors of publication: Ponomarenko, Maksym V.; Grabowsky, Simon; Pal, Rumpa; Röschenthaler, Gerd-Volker; Fokin, Andrey A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6783 - 6791
• a: 18.9912 ± 0.0006 Å
• b: 9.2127 ± 0.0003 Å
• c: 12.1513 ± 0.0003 Å
• α: 90°
• β: 113.891 ± 0.001°
• γ: 90°
• Cell volume: 1943.83 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No