Information card for entry 1517285

Structure parameters

• Chemical name: 4-methoxy-2-(1-(naphthalen-2-ylsulfonyl)ethyl)phenol
• Formula: C19 H18 O4 S
• Calculated formula: C19 H18 O4 S
• SMILES: c1(ccc(c(c1)[C@H](C)S(=O)(=O)c1ccc2c(c1)cccc2)O)OC
• Title of publication: Formal asymmetric hydrobromination of styrenes via copper-catalyzed 1,3-halogen migration
• Authors of publication: Van Hoveln, R. J.; Schmid, S. C.; Tretbar, M.; Buttke, C. T.; Schomaker, J. M.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4763
• a: 5.5066 ± 0.0001 Å
• b: 14.1867 ± 0.0002 Å
• c: 20.951 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.7 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No