Information card for entry 1513464

Structure parameters

• Formula: C27 H23 Br O3 S
• Calculated formula: C27 H23 Br O3 S
• SMILES: O=C([C@@H]1SC[C@H]([C@@H]([C@H]1c1ccc(Br)cc1)C=O)CC(=O)c1ccccc1)c1ccccc1
• Title of publication: Facile Assembly of Chiral Tetrahydrothiopyrans Containing Four Consecutive Stereocenters via an Organocatalytic Enantioselective Michael-Michael Cascade.
• Authors of publication: Wang, Shengzheng; Zhang, Yongqiang; Dong, Guoqiang; Wu, Shanchao; Fang, Kun; Li, Zhengang; Miao, Zhenyuan; Yao, Jianzhong; Li, Hao; Li, Jian; Zhang, Wannian; Wang, Wei; Sheng, Chunquan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 692 - 695
• a: 31.361 ± 0.005 Å
• b: 5.4611 ± 0.0008 Å
• c: 13.461 ± 0.002 Å
• α: 90°
• β: 91.404 ± 0.004°
• γ: 90°
• Cell volume: 2304.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No