Information card for entry 4101909

Structure parameters

• Formula: C13 H17 N O4 S
• Calculated formula: C13 H17 N O4 S
• SMILES: C1C[C@@H]2[C@H]([C@]2(c2ccc(cc2)OC)NS(=O)(=O)O1)C
• Title of publication: Rhodium Catalyzed Allene Amination: Diastereoselective Synthesis of Aminocyclopropanes via a 2-Amidoallylcation Intermediate
• Authors of publication: Armin H. Stoll; Simon B. Blakey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2108 - 2109
• a: 8.5714 ± 0.0008 Å
• b: 8.9832 ± 0.0009 Å
• c: 9.6979 ± 0.001 Å
• α: 90°
• β: 114.317 ± 0.007°
• γ: 90°
• Cell volume: 680.48 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No