Information card for entry 4030588

Structure parameters

• Formula: C40 H32 Br N O4 S
• Calculated formula: C40 H32 Br N O4 S
• SMILES: Brc1ccc([C@@H]2[C@H]3[C@@H](C(=O)/C2=C(\NS(=O)(=O)c2ccc(cc2)C)c2ccccc2)[C@H](c2c3cccc2)CC(=O)c2ccccc2)cc1
• Title of publication: N-Heterocyclic Carbene-Catalyzed Diastereoselective and Enantioselective Reaction of 2-Aroylvinylcinnamaldehydes with α,β-Unsaturated Imines: Complete Control and Switch of Diastereoselectivity by N-Substituents of Catalysts.
• Authors of publication: Wang, Zi-Tian; Zhao, Yuan; Wang, Zhan-Yong; Cheng, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1727 - 1734
• a: 10.1133 ± 0.0017 Å
• b: 13.543 ± 0.002 Å
• c: 23.296 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3190.7 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No