Information card for entry 4034269

Structure parameters

• Formula: C23 H24 Cl N O3 S
• Calculated formula: C23 H24 Cl N O3 S
• SMILES: S(=O)(=O)(N1O[C@@H]([C@H]2C(=CCC[C@@H]12)c1ccc(Cl)cc1)C1CC1)c1ccc(cc1)C.S(=O)(=O)(N1O[C@H]([C@@H]2C(=CCC[C@H]12)c1ccc(Cl)cc1)C1CC1)c1ccc(cc1)C
• 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: 8.2873 ± 0.0003 Å
• b: 11.2154 ± 0.0006 Å
• c: 13.2137 ± 0.0006 Å
• α: 104.22 ± 0.002°
• β: 107.154 ± 0.002°
• γ: 107.165 ± 0.002°
• Cell volume: 1044.15 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No