Information card for entry 4034270

Structure parameters

• Formula: C27 H26 Cl N O3 S
• Calculated formula: C27 H26 Cl N O3 S
• SMILES: Clc1ccc(cc1)C1=CCC[C@@H]2ON(S(=O)(=O)c3ccc(cc3)C)[C@H]([C@H]12)c1ccc(cc1)C.Clc1ccc(cc1)C1=CCC[C@H]2ON(S(=O)(=O)c3ccc(cc3)C)[C@@H]([C@@H]12)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: 9.816 ± 0.004 Å
• b: 17.033 ± 0.007 Å
• c: 14.307 ± 0.006 Å
• α: 90°
• β: 98.619 ± 0.009°
• γ: 90°
• Cell volume: 2365.1 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No