Information card for entry 1512599

Structure parameters

• Formula: C25 H19 Br Cl N O4 S
• Calculated formula: C25 H19 Br Cl N O4 S
• SMILES: Br[C@@H]1C[C@H]([C@@H](S[C@]1(Cl)C(=O)c1ccccc1)C(=O)c1ccccc1)c1c(N(=O)=O)cccc1
• Title of publication: Asymmetric Synthesis of Chiral Dihydrothiopyrans via an Organocatalytic Enantioselective Formal Thio [3 + 3] Cycloaddition Reaction with Binucleophilic Bisketone Thioethers.
• Authors of publication: Wang, Shengzheng; Zhang, Yongqiang; Dong, Guoqiang; Wu, Shanchao; Zhu, Shiping; Miao, Zhenyuan; Yao, Jianzhong; Li, Hao; Li, Jian; Zhang, Wannian; Sheng, Chunquan; Wang, Wei
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 5570 - 5573
• a: 12.933 ± 0.003 Å
• b: 6.1668 ± 0.0013 Å
• c: 17.271 ± 0.004 Å
• α: 90°
• β: 104.696 ± 0.004°
• γ: 90°
• Cell volume: 1332.4 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No