Information card for entry 4021781

Structure parameters

• Formula: C21 H25 N O4 S
• Calculated formula: C21 H25 N O4 S
• SMILES: COC(=O)C[C@@H]1C[C@H](c2ccccc2)N(CC1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Synthesis of 2,4-Disubstituted Piperidines via Radical Cyclization: Unexpected Enhancement in Diastereoselectivity with Tris(trimethylsilyl)silane
• Authors of publication: Lucile A. Gandon; Alexander G. Russell; Tatyana Güveli; Angela E. Brodwolf; Benson M. Kariuki; Neil Spencer; John S. Snaith
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5198 - 5207
• a: 5.7186 ± 0.0003 Å
• b: 11.3015 ± 0.0005 Å
• c: 32.3981 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2093.85 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No