Information card for entry 4133466

Structure parameters

• Common name: cis-6na
• Formula: C27 H27 N3 O2 S
• Calculated formula: C27 H27 N3 O2 S
• SMILES: S(=O)(=O)(N1C[C@H](c2c3c([nH]c2)cccc3)[C@@]2([C@H]1N(c1c2cccc1)C)C)c1ccc(C)cc1
• 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: 9.084 ± 0.0004 Å
• b: 6.6655 ± 0.0003 Å
• c: 18.9521 ± 0.0008 Å
• α: 90°
• β: 98.78 ± 0.001°
• γ: 90°
• Cell volume: 1134.09 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0344
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No