Information card for entry 4118044

Structure parameters

• Formula: C20 H25 N O2 S
• Calculated formula: C20 H25 N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H]1[C@H](CCCC)c2c(C1)cccc2.Cc1ccc(cc1)S(=O)(=O)N[C@H]1[C@@H](CCCC)c2c(C1)cccc2
• Title of publication: Nickel-Catalyzed Negishi Alkylations of Styrenyl Aziridines
• Authors of publication: Chung-Yang (Dennis) Huang; Abigail G. Doyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9541 - 9544
• a: 7.9668 ± 0.0002 Å
• b: 9.1543 ± 0.0002 Å
• c: 13.347 ± 0.0003 Å
• α: 89.801 ± 0.001°
• β: 78.816 ± 0.001°
• γ: 71.954 ± 0.001°
• Cell volume: 906.27 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.341
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No