Information card for entry 4032036

Structure parameters

• Formula: C11 H11 F5 O3 S
• Calculated formula: C11 H11 F5 O3 S
• SMILES: S(F)(F)(F)(F)(F)/C(=C\c1ccc(OC)cc1)C(=O)OC
• 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: 8.4711 ± 0.0002 Å
• b: 8.8607 ± 0.0002 Å
• c: 8.9602 ± 0.0002 Å
• α: 99.478 ± 0.001°
• β: 110.838 ± 0.001°
• γ: 95.682 ± 0.001°
• Cell volume: 610.85 ± 0.02 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: 0.0389
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No