Information card for entry 7154443

Structure parameters

• Formula: C24 H24 Br2 N2 O3 S
• Calculated formula: C24 H24 Br2 N2 O3 S
• SMILES: Brc1ccc2c(N(CCC)C(=O)[C@@]32[C@@H](O)CS[C@@]23C(=O)N(CCC)c3c2ccc(Br)c3)c1
• Title of publication: A cinchona alkaloid catalyzed enantioselective sulfa-Michael/aldol cascade reaction of isoindigos: construction of chiral bispirooxindole tetrahydrothiophenes with vicinal quaternary spirocenters.
• Authors of publication: Gui, Yong-Yuan; Yang, Jian; Qi, Liang-Wen; Wang, Xiao; Tian, Fang; Li, Xiao-Nian; Peng, Lin; Wang, Li-Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6371 - 6379
• a: 9.181 ± 0.004 Å
• b: 9.395 ± 0.004 Å
• c: 27.281 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2353.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1828
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.3251
• Weighted residual factors for all reflections included in the refinement: 0.346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No