Information card for entry 4121965

Structure parameters

• Formula: C23 H25 N O2 S
• Calculated formula: C23 H25 N O2 S
• SMILES: S(=O)(=O)(N[C@@H]([C@H](c1ccccc1)c1ccc(cc1)C)C)c1ccc(cc1)C.S(=O)(=O)(N[C@H]([C@H](c1ccc(cc1)C)c1ccccc1)C)c1ccc(C)cc1
• Title of publication: Pd/NHC-Catalyzed Enantiospecific and Regioselective Suzuki-Miyaura Arylation of 2-Arylaziridines: Synthesis of Enantioenriched 2-Arylphenethylamine Derivatives.
• Authors of publication: Takeda, Youhei; Ikeda, Yuki; Kuroda, Akinobu; Tanaka, Shino; Minakata, Satoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8544 - 8547
• a: 9.86 ± 0.003 Å
• b: 21.682 ± 0.006 Å
• c: 28.601 ± 0.005 Å
• α: 90°
• β: 87.321 ± 0.014°
• γ: 90°
• Cell volume: 6108 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1758
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No