Information card for entry 1547988

Structure parameters

• Formula: C12 H15 Br O3 S
• Calculated formula: C12 H15 Br O3 S
• SMILES: Brc1ccc(cc1)S(CC(=O)OC(C)(C)C)=O
• Title of publication: Bisguanidinium dinuclear oxodiperoxomolybdosulfate ion pair-catalyzed enantioselective sulfoxidation
• Authors of publication: Lili Zong; Chao Wang; Adhitya Mangala Putra Moeljadi; Xinyi Ye; Rakesh Ganguly; Yongxin Li; Hajime Hirao; Choon-Hong Tan
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 13455
• a: 26.8296 ± 0.0016 Å
• b: 9.6925 ± 0.0005 Å
• c: 10.5106 ± 0.0006 Å
• α: 90°
• β: 101.233 ± 0.0019°
• γ: 90°
• Cell volume: 2680.9 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1706
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No