Information card for entry 4034500

Structure parameters

• Formula: C15 H17 N O2 S
• Calculated formula: C15 H17 N O2 S
• SMILES: S(=O)(=O)(N[C@H](c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Enantioselective Hydrogenation of Activated Aryl Imines Catalyzed by an Iron(II) P-NH-P' Complex.
• Authors of publication: Seo, Chris S. G.; Tannoux, Thibault; Smith, Samantha A. M.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12040 - 12049
• a: 8.0431 ± 0.0005 Å
• b: 10.1175 ± 0.0006 Å
• c: 8.8692 ± 0.0006 Å
• α: 90°
• β: 105.061 ± 0.002°
• γ: 90°
• Cell volume: 696.95 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No