Information card for entry 4110175

Structure parameters

• Formula: C26 H24 N2 O7 S
• Calculated formula: C26 H24 N2 O7 S
• SMILES: S(=O)(=O)(N[C@@H]([C@@](Oc1ccc(cc1)C)(C)C#C)C(=O)OCc1ccccc1)c1c(N(=O)=O)cccc1
• 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: 8.551 ± 0.006 Å
• b: 11.819 ± 0.009 Å
• c: 12.611 ± 0.008 Å
• α: 90°
• β: 99.94 ± 0.02°
• γ: 90°
• Cell volume: 1255.4 ± 1.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0411
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No