Information card for entry 4021782

Structure parameters

• Formula: C44 H55 N3 O10 S
• Calculated formula: C44 H51 N3 O10 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@H](CC(=O)[O-])CC1)Cc1ccccc1)c1ccc(cc1)C.c1(c(cc2c(c1)[C@@]13[C@H]4N2C(=O)C[C@H]2[C@@H]4[C@H]4C[C@@H]1[NH+](CC4=CCO2)CC3)OC)OC.O.O
• 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: 8.2329 ± 0.0011 Å
• b: 12.4797 ± 0.0016 Å
• c: 20.963 ± 0.003 Å
• α: 90°
• β: 94.791 ± 0.005°
• γ: 90°
• Cell volume: 2146.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.2861
• Weighted residual factors for all reflections included in the refinement: 0.3196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No