Information card for entry 4114150

Structure parameters

• Formula: C28 H19 F9 N3 O14 S3 Sc
• Calculated formula: C28 H19 F9 N3 O14 S3 Sc
• SMILES: [Sc]12([n]3c(cccc3C3O[C@H]4[C@H](c5ccccc5C4)[N]2=3)C2O[C@H]3[C@H](c4ccccc4C3)[N]1=2)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[OH2].O.O
• Title of publication: Enantioselective Indole Friedel-Crafts Alkylations Catalyzed by Bis(oxazolinyl)pyridine-Scandium(III) Triflate Complexes
• Authors of publication: David A. Evans; Karl A. Scheidt; Keith R. Fandrick; Hon Wai Lam; Jimmy Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10780 - 10781
• a: 32.314 ± 0.007 Å
• b: 11.193 ± 0.002 Å
• c: 11.312 ± 0.002 Å
• α: 90°
• β: 108.345 ± 0.006°
• γ: 90°
• Cell volume: 3883.5 ± 1.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No