Information card for entry 4037753

Structure parameters

• Formula: C23 H18 Br N O3 S
• Calculated formula: C23 H18 Br N O3 S
• SMILES: Brc1cc2O[C@H](c3ccccc3)C(=Cc2cc1)/C=N/S(=O)(=O)c1ccc(cc1)C
• Title of publication: Organocatalytic Asymmetric Domino oxa-Michael-Mannich-[1,3]-Amino Rearrangement Reaction of N-Tosylsalicylimines to α,β-Unsaturated Aldehydes by Diarylprolinol Silyl Ethers.
• Authors of publication: Hu, Sha; Wang, Jiaqi; Huang, Guanxin; Zhu, Kejie; Chen, Fener
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 18.9348 ± 0.0006 Å
• b: 20.293 ± 0.0006 Å
• c: 5.3935 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072.42 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No