Information card for entry 4034268

Structure parameters

• Formula: C26 H24 Cl N O3 S
• Calculated formula: C26 H24 Cl N O3 S
• SMILES: Clc1ccc(C2=CCC[C@@H]3N(S(=O)(=O)c4ccc(cc4)C)O[C@H](c4ccccc4)[C@H]23)cc1.Clc1ccc(C2=CCC[C@H]3N(S(=O)(=O)c4ccc(cc4)C)O[C@@H](c4ccccc4)[C@@H]23)cc1
• Title of publication: Lewis Acids Promoted 3 + 2 Cycloaddition of Oxaziridines and Cyclic Allylic Alcohols through Carbonyl Imine Intermediates.
• Authors of publication: Zhao, Erbao; Zhou, Feilong; Zhao, Yujun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4282 - 4293
• a: 6.0404 ± 0.001 Å
• b: 18.307 ± 0.003 Å
• c: 20.483 ± 0.003 Å
• α: 90°
• β: 96.951 ± 0.004°
• γ: 90°
• Cell volume: 2248.4 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0988
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No