Information card for entry 4110169

Structure parameters

• Formula: C24 H31 Br N2 O6 S Si
• Calculated formula: C24 H31 Br N2 O6 S Si
• SMILES: Brc1ccc(O[C@]([C@H](NS(=O)(=O)c2c(N(=O)=O)cccc2)CO[Si](C)(C)C(C)(C)C)(C)C#C)cc1
• Title of publication: A Regio- and Stereoselective Approach to Quaternary Centers from Chiral Trisubstituted Aziridines
• Authors of publication: Erin M. Forbeck; Cory D. Evans; John A. Gilleran; Pixu Li; Madeleine M. Joullié
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14463 - 14469
• a: 10.5237 ± 0.0014 Å
• b: 10.5852 ± 0.0013 Å
• c: 12.6006 ± 0.0019 Å
• α: 90°
• β: 104.634 ± 0.003°
• γ: 90°
• Cell volume: 1358.1 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No