Information card for entry 4023648

Structure parameters

• Formula: C20 H23 N O2 S
• Calculated formula: C20 H23 N O2 S
• SMILES: S(=O)(/N=C(C)/c1cccc2OC[C@@H](c12)C)c1c(cc(cc1C)C)C
• Title of publication: Enantioselective Intramolecular Hydroarylation of Alkenes via Directed C-H Bond Activation
• Authors of publication: Hitoshi Harada; Reema K. Thalji; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6772 - 6779
• a: 8.535 ± 0.003 Å
• b: 5.718 ± 0.002 Å
• c: 18.512 ± 0.006 Å
• α: 90°
• β: 96.634 ± 0.005°
• γ: 90°
• Cell volume: 897.3 ± 0.5 ų
• Cell temperature: 163.2 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: 0.062
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.564
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No