Information card for entry 4032053

Structure parameters

• Formula: C22 H28 Br2 O4 S
• Calculated formula: C22 H28 Br2 O4 S
• SMILES: c1(ccc(cc1)Br)[C@@]([C@@H](CCCCCC)C)(COS(=O)(=O)c1ccc(cc1)Br)O.c1(ccc(cc1)Br)[C@]([C@H](CCCCCC)C)(COS(=O)(=O)c1ccc(cc1)Br)O
• Title of publication: Osmium(0)-Catalyzed C-C Coupling of Ethylene and α-Olefins with Diols, Ketols, or Hydroxy Esters via Transfer Hydrogenation.
• Authors of publication: Park, Boyoung Y.; Luong, Tom; Sato, Hiroki; Krische, Michael J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8585 - 8594
• a: 5.8411 ± 0.0007 Å
• b: 15.53 ± 0.003 Å
• c: 25.512 ± 0.002 Å
• α: 90°
• β: 95.069 ± 0.009°
• γ: 90°
• Cell volume: 2305.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No