Information card for entry 4122885

Structure parameters

• Formula: C14 H21 N O2 S
• Calculated formula: C14 H21 N O2 S
• SMILES: S(=O)(=O)(N[C@H]1CCCC1(C)C)c1ccc(cc1)C
• Title of publication: Asymmetric Hydrogenation via Capture of Active Intermediates Generated from Aza-Pinacol Rearrangement.
• Authors of publication: Yu, Chang-Bin; Huang, Wen-Xue; Shi, Lei; Chen, Mu-Wang; Wu, Bo; Zhou, Yong-Gui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141103063712008
• a: 7.1607 ± 0.0008 Å
• b: 10.3859 ± 0.0011 Å
• c: 11.0559 ± 0.0012 Å
• α: 109.592 ± 0.002°
• β: 102.758 ± 0.002°
• γ: 94.887 ± 0.002°
• Cell volume: 744.07 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No