Information card for entry 1547987

Structure parameters

• Formula: C13 H17 Cl O3 S
• Calculated formula: C13 H17 Cl O3 S
• SMILES: Clc1ccc(cc1)CS(=O)CC(=O)OC(C)(C)C
• 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: 5.279 ± 0.0005 Å
• b: 11.5315 ± 0.0008 Å
• c: 23.4325 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1426.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No