Information card for entry 1542378

Structure parameters

• Formula: C19 H18 Cl2 N2 O3 S
• Calculated formula: C19 H18 Cl2 N2 O3 S
• SMILES: Clc1c(CN2c3c(C(=N\S(=O)(=O)C(C)(C)C)/C2=O)cccc3)c(Cl)ccc1
• 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: 15.0536 ± 0.0005 Å
• b: 11.1765 ± 0.0004 Å
• c: 11.8469 ± 0.0004 Å
• α: 90°
• β: 107.065 ± 0.001°
• γ: 90°
• Cell volume: 1905.44 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No