Information card for entry 4027374

Structure parameters

• Formula: C28 H25 N O2 S
• Calculated formula: C28 H25 N O2 S
• SMILES: S(=O)(=O)(N1Cc2ccccc2CC1c1ccc(cc1)c1ccccc1)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: 27.9292 ± 0.0015 Å
• b: 8.1522 ± 0.0004 Å
• c: 19.4546 ± 0.001 Å
• α: 90°
• β: 92.986 ± 0.001°
• γ: 90°
• Cell volume: 4423.5 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No