Information card for entry 1554253

Structure parameters

• Formula: C25 H21 Br F3 N3 O4 S
• Calculated formula: C25 H21 Br F3 N3 O4 S
• SMILES: S=C1N[C@@]2([C@H]([C@]31C(=O)N(C(=O)OC(C)(C)C)c1c3c(Br)ccc1)C(F)(F)F)C(=O)N(C)c1ccccc21
• Title of publication: Organocatalytic Michael/cyclization cascade reactions of 3-isothiocyanato oxindoles with 3-trifluoroethylidene oxindoles: an approach for the synthesis of 3′-trifluoromethyl substituted 3,2′-pyrrolidinyl-bispirooxindoles
• Authors of publication: Zhu, Wen-Run; Chen, Qing; Lin, Ning; Chen, Kai-Bin; Zhang, Zhen-Wei; Fang, Gang; Weng, Jiang; Lu, Gui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1375
• a: 8.8119 ± 0.0001 Å
• b: 10.4134 ± 0.0001 Å
• c: 27.1396 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2490.38 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No