Information card for entry 4123827

Structure parameters

• Formula: C19 H21 Cl3 N2 O5 S
• Calculated formula: C19 H21 Cl3 N2 O5 S
• 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: 5.3403 ± 0.0001 Å
• b: 12.4724 ± 0.0002 Å
• c: 17.188 ± 0.0003 Å
• α: 90°
• β: 91.564 ± 0.002°
• γ: 90°
• Cell volume: 1144.4 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.04
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No