Information card for entry 4026825

Structure parameters

• Chemical name: (2S,3S)-methyl 1-benzyl-5-oxo-2-phenyl-3-((S)-p-tolylsulfinyl) pyrrolidine-3-carboxylate
• Formula: C26 H25 N O4 S
• Calculated formula: C26 H25 N O4 S
• SMILES: N1([C@@H]([C@@](CC1=O)(S(=O)c1ccc(cc1)C)C(=O)OC)c1ccccc1)Cc1ccccc1.N1([C@H]([C@](CC1=O)(S(=O)c1ccc(cc1)C)C(=O)OC)c1ccccc1)Cc1ccccc1
• Title of publication: Carbon-Carbon Bond-Forming Reactions of α-Thioaryl Carbonyl Compounds for the Synthesis of Complex Heterocyclic Molecules
• Authors of publication: James E. Biggs-Houck; Rebecca L. Davis; Jingqiang Wei; Brandon Q. Mercado; Marilyn M. Olmstead; Dean J. Tantillo; Jared T. Shaw
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 160 - 172
• a: 19.9932 ± 0.0019 Å
• b: 19.5534 ± 0.0018 Å
• c: 12.3256 ± 0.0012 Å
• α: 90°
• β: 112.147 ± 0.004°
• γ: 90°
• Cell volume: 4463 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No