Information card for entry 1554949

Structure parameters

• Formula: C25 H23 F2 N O3 S
• Calculated formula: C25 H23 F2 N O3 S
• SMILES: S(=O)(=O)(N1[C@](c2ccccc2)(C(F)(F)[C@](O)(C1=C)c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@](c2ccccc2)(C(F)(F)[C@@](O)(C1=C)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: A Sc(OTf)3 catalyzed Mukaiyama‒Mannich reaction of difluoroenoxysilanes with unactivated ketimines
• Authors of publication: Hu, Xiao-Si; Ding, Pei-Gang; Yu, Jin-Sheng; Zhou, Jian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2500
• a: 8.0332 ± 0.0002 Å
• b: 8.5272 ± 0.0002 Å
• c: 16.9075 ± 0.0004 Å
• α: 99.329 ± 0.002°
• β: 99.436 ± 0.002°
• γ: 101.204 ± 0.002°
• Cell volume: 1097.99 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No