Information card for entry 4029836

Structure parameters

• Formula: C13 H14 Cl F3 N2 O2 S
• Calculated formula: C13 H14 Cl F3 N2 O2 S
• SMILES: Clc1cccc2[C@](NS(=O)C(C)(C)C)(C(=O)Nc12)C(F)(F)F
• Title of publication: Lewis Acid Promoted Diastereoselective Addition of TMSCN and TMSCF3 to Isatin-Derived N-Sulfinyl Ketimines: Synthesis of Optically Active Tetrasubstituted 3-Aminooxindoles.
• Authors of publication: Chen, Diao; Xu, Ming-Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 16
• Pages of publication: 7746 - 7751
• a: 11.7533 ± 0.0002 Å
• b: 9.4038 ± 0.0002 Å
• c: 14.313 ± 0.0003 Å
• α: 90°
• β: 96.434 ± 0.001°
• γ: 90°
• Cell volume: 1571.99 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No