Information card for entry 1504046

Structure parameters

• Formula: C16 H25 N O2 S
• Calculated formula: C16 H25 N O2 S
• SMILES: S(=O)(N[C@H]1[C@@](O)(c2ccccc2)CCCC1)C(C)(C)C.S(=O)(N[C@@H]1[C@](O)(c2ccccc2)CCCC1)C(C)(C)C
• Title of publication: SmI2-promoted intramolecular asymmetric pinacol-type ketone-tert-butanesulfinyl imine reductive coupling: stereoselectivity and mechanism.
• Authors of publication: Wang, Bing; Wang, Yong-Jun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3410 - 3413
• a: 6.119 ± 0.004 Å
• b: 13.231 ± 0.01 Å
• c: 20.15 ± 0.015 Å
• α: 90°
• β: 91.94 ± 0.013°
• γ: 90°
• Cell volume: 1630 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No