Information card for entry 4037576

Structure parameters

• Formula: C23 H23 Br O3 S Se
• Calculated formula: C23 H23 Br O3 S Se
• SMILES: [Se](c1ccccc1)[C@@H]([C@@H](S(=O)(=O)c1ccc(cc1)C)C)[C@@H](O)c1ccc(Br)cc1
• Title of publication: Organocatalytic Enantioselective Selenosulfonylation of a C-C Double Bond To Form Two Stereogenic Centers in an Aqueous Medium.
• Authors of publication: Chen, Zhili; Hu, Fangli; Huang, Shengli; Zhao, Zhengxing; Mao, Hui; Qin, Wenling
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8100 - 8111
• a: 5.7414 ± 0.0001 Å
• b: 16.5338 ± 0.0004 Å
• c: 23.6498 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2245.01 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No