Information card for entry 4034499

Structure parameters

• Formula: C18 H18 N O P S
• Calculated formula: C18 H18 N O P S
• SMILES: s1c([C@@H](NP(=O)(c2ccccc2)c2ccccc2)C)ccc1
• 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: 11.4607 ± 0.0002 Å
• b: 11.4607 ± 0.0002 Å
• c: 12.8304 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1685.24 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No