Information card for entry 4122935

Structure parameters

• Formula: C22 H19 Br O2 Se
• Calculated formula: C22 H19 Br O2 Se
• SMILES: [C@H]1([C@H](Cc2ccccc2O1)[Se]c1ccc(cc1)OC)c1ccc(cc1)Br
• Title of publication: Enantioselective Selenocyclization via Dynamic Kinetic Resolution of Seleniranium Ions by Hydrogen-Bond Donor Catalysts.
• Authors of publication: Zhang, Hu; Lin, Song; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141112110859008
• a: 5.7402 ± 0.0004 Å
• b: 14.357 ± 0.001 Å
• c: 22.6404 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.024
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No