Information card for entry 7153182

Structure parameters

• Formula: C28 H27 F3 N2 O7 S
• Calculated formula: C28 H27 F3 N2 O7 S
• SMILES: [N+](NC(=O)OCc1ccccc1)(\C(CC(=O)OC)c1ccccc1)=C/C=C/c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The development of highly active acyclic chiral hydrazides for asymmetric iminium ion organocatalysis.
• Authors of publication: Gould, Eoin; Lebl, Tomas; Slawin, Alexandra M. Z.; Reid, Mark; Davies, Tony; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 45
• Pages of publication: 7877 - 7892
• a: 13.223 ± 0.004 Å
• b: 13.332 ± 0.003 Å
• c: 17.956 ± 0.004 Å
• α: 91.021 ± 0.006°
• β: 91.959 ± 0.004°
• γ: 114.349 ± 0.008°
• Cell volume: 2880.4 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No