Information card for entry 1508703

Structure parameters

• Formula: C16 H22 N2 O3 S
• Calculated formula: C16 H22 N2 O3 S
• SMILES: S1(=O)(=O)N[C@H](C(=O)C)[C@@H]2[C@H](N1Cc1ccccc1)CCCC2.S1(=O)(=O)N[C@@H](C(=O)C)[C@H]2[C@@H](N1Cc1ccccc1)CCCC2
• Title of publication: Stereoselective radical amination of electron-deficient C(sp3)-H bonds by Co(II)-based metalloradical catalysis: direct synthesis of α-amino acid derivatives via α-C-H amination.
• Authors of publication: Lu, Hongjian; Hu, Yang; Jiang, Huiling; Wojtas, Lukasz; Zhang, X. Peter
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5158 - 5161
• a: 10.5533 ± 0.0002 Å
• b: 14.5967 ± 0.0002 Å
• c: 10.1764 ± 0.0002 Å
• α: 90°
• β: 96.78 ± 0.001°
• γ: 90°
• Cell volume: 1556.64 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No