Information card for entry 4128777

Structure parameters

• Formula: C23 H24 F3 N2 O3 P S
• Calculated formula: C23 H24 F3 N2 O3 P S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.P1=[N+](C=CN1[C@H]1CCCc2c1cccc2)[C@H]1CCCc2c1cccc2
• Title of publication: Enantioselective Imine Reduction Catalyzed by Phosphenium Ions.
• Authors of publication: Lundrigan, Travis; Welsh, Erin N.; Hynes, Toren; Tien, Chieh-Hung; Adams, Matt R.; Roy, Kayelani R.; Robertson, Katherine N.; Speed, Alexander W. H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14083 - 14088
• a: 7.2319 ± 0.0006 Å
• b: 16.6606 ± 0.0015 Å
• c: 19.395 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2336.9 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No