Information card for entry 4032035

Structure parameters

• Formula: C10 H10 F5 N O5 S
• Calculated formula: C10 H10 F5 N O5 S
• SMILES: S(F)(F)(F)(F)(F)[C@H](C(=O)OC)[C@H](O)c1ccc(N(=O)=O)cc1.S(F)(F)(F)(F)(F)[C@@H](C(=O)OC)[C@@H](O)c1ccc(N(=O)=O)cc1
• 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: 14.587 ± 0.003 Å
• b: 6.5046 ± 0.0013 Å
• c: 15.2015 ± 0.0019 Å
• α: 90°
• β: 116.131 ± 0.006°
• γ: 90°
• Cell volume: 1294.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No