Information card for entry 4027372

Structure parameters

• Formula: C20 H25 N O3 S
• Calculated formula: C20 H25 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H](CC[C@@H]1c1ccc(OC)cc1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H](CC[C@H]1c1ccc(OC)cc1)C)c1ccc(cc1)C
• Title of publication: C-H Bond Functionalization via Hydride Transfer: Formation of α-Arylated Piperidines and 1,2,3,4-Tetrahydroisoquinolines via Stereoselective Intramolecular Amination of Benzylic C-H Bonds
• Authors of publication: Paul A. Vadola; Ignacio Carrera; Dalibor Sames
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6689 - 6702
• a: 13.6482 ± 0.0007 Å
• b: 10.2749 ± 0.0005 Å
• c: 13.7082 ± 0.0007 Å
• α: 90°
• β: 103.145 ± 0.001°
• γ: 90°
• Cell volume: 1871.98 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No