Information card for entry 4110174

Structure parameters

• Formula: C18 H22 Cl N3 O7 S
• Calculated formula: C18 H22 Cl N3 O7 S
• SMILES: Cl[C@]([C@H](NS(=O)(=O)c1c(N(=O)=O)cccc1)C(=O)NCC(=O)OC(C)(C)C)(C)C#C
• 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: 10.6499 ± 0.0017 Å
• b: 9.4449 ± 0.0016 Å
• c: 10.9071 ± 0.0018 Å
• α: 90°
• β: 97.876 ± 0.003°
• γ: 90°
• Cell volume: 1086.8 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No