Information card for entry 4118278

Structure parameters

• Formula: C24 H21 Br N2 O6 S
• Calculated formula: C24 H21 Br N2 O6 S
• SMILES: c1(ccc(cc1)C(=O)OC[C@H]1CN([C@H](C1)c1ccccc1)S(=O)(=O)c1ccc(cc1)N(=O)=O)Br
• Title of publication: Enantioselective Organo-SOMO Cycloadditions: A Catalytic Approach to Complex Pyrrolidines from Olefins and Aldehydes
• Authors of publication: Nathan T. Jui; Jeffrey A. O. Garber; Fernanda Gadini Finelli; David W. C. MacMillan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11400 - 11403
• a: 7.3854 ± 0.0008 Å
• b: 5.7613 ± 0.0006 Å
• c: 26.815 ± 0.003 Å
• α: 90°
• β: 92.526 ± 0.005°
• γ: 90°
• Cell volume: 1139.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No