Information card for entry 4032537

Structure parameters

• Formula: C27 H34 Br Cl3 F6 N2 O3
• Calculated formula: C27 H34 Br Cl3 F6 N2 O3
• SMILES: [Br-].c1(cc(OC)cc(OC)c1)C[N+](C)(C)C[C@@H](NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](CC)C.ClC(Cl)Cl
• Title of publication: Bifunctional Quaternary Ammonium Salts Catalyzed Stereoselective Conjugate Addition of Oxindoles to Electron-Deficient β-Haloalkenes.
• Authors of publication: Jin, Qiaowen; Zheng, Changwu; Zhao, Gang; Zou, Gang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 4840 - 4850
• a: 8.9751 ± 0.0004 Å
• b: 17.186 ± 0.0007 Å
• c: 21.3036 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3286 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No