Information card for entry 1542379

Structure parameters

• Formula: C25.5 H25 Cl3 N2 O3 S
• Calculated formula: C25.5 H25 Cl3 N2 O3 S
• SMILES: S(=O)(=O)(N[C@]1(c2ccccc2)c2c(N(Cc3c(Cl)cccc3Cl)C1=O)cccc2)C(C)(C)C.ClCCl
• Title of publication: Pd(II)-Catalyzed Asymmetric Addition of Arylboronic Acids to Isatin-Derived Ketimines.
• Authors of publication: He, Qun; Wu, Liang; Kou, Xuezhen; Butt, Nicholas; Yang, Guoqiang; Zhang, Wanbin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 288 - 291
• a: 9.4307 ± 0.0005 Å
• b: 15.3888 ± 0.0008 Å
• c: 35.4348 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5142.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No