Information card for entry 4123828

Structure parameters

• Formula: C14 H18 N2 O5 S
• Calculated formula: C14 H18 N2 O5 S
• SMILES: [C@H]1(C[C@H]([C@@H](CN1S(=O)(=O)c1ccc(cc1)N(=O)=O)C=C)O)C
• Title of publication: Diastereo- and Enantioselective Iridium Catalyzed Coupling of Vinyl Aziridines with Alcohols: Site-Selective Modification of Unprotected Diols and Synthesis of Substituted Piperidines.
• Authors of publication: Wang, Gang; Franke, Jana; Ngo, Chinh Q.; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7915 - 7920
• a: 8.1064 ± 0.0001 Å
• b: 7.8428 ± 0.0001 Å
• c: 12.2165 ± 0.0002 Å
• α: 90°
• β: 100.67 ± 0.002°
• γ: 90°
• Cell volume: 763.258 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0215
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No