Information card for entry 4133465

Structure parameters

• Common name: trans-6na
• Formula: C27 H27 N3 O2 S
• Calculated formula: C27 H27 N3 O2 S
• SMILES: c1c(c2ccccc2[nH]1)[C@H]1CN([C@@H]2[C@]1(c1ccccc1N2C)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Lewis Acid Catalyzed Dynamic Kinetic Asymmetric Transformation of Racemic N-Sulfonylaziridines.
• Authors of publication: Yang, Pei-Jun; Qi, Ling; Liu, Zhen; Yang, Gaosheng; Chai, Zhuo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 17211 - 17217
• a: 7.3353 ± 0.0002 Å
• b: 14.8015 ± 0.0005 Å
• c: 11.0786 ± 0.0004 Å
• α: 90°
• β: 103.001 ± 0.001°
• γ: 90°
• Cell volume: 1172.01 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No