Information card for entry 1548482

Structure parameters

• Formula: C24 H26 F3 N3 O2 S
• Calculated formula: C24 H26 F3 N3 O2 S
• SMILES: S(=O)(N[C@@H]([C@H](Cc1ccccc1n1nccc1)C(=O)c1ccccc1)C(F)(F)F)C(C)(C)C
• Title of publication: Highly Stereoselective Co(III)-Catalyzed Three-Component C-H Bond Addition Cascade
• Authors of publication: Jeffrey A. Boerth; Joshua R. Hummel; Jonathan A. Ellman
• Journal of publication: Angewandte Chemie International Edition Engl.
• Year of publication: 2016
• Journal volume: 55
• Pages of publication: 12650 - 12654
• a: 18.8083 ± 0.0009 Å
• b: 18.8083 ± 0.0009 Å
• c: 5.8941 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1805.71 ± 0.17 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No