Information card for entry 4514655

Structure parameters

• Formula: C18 H23 N O6 S
• Calculated formula: C18 H23 N O6 S
• SMILES: N(S(=O)(=O)c1ccc(cc1)C)[C@H](Cc1c(C(=O)O)cc(OC)cc1)C.O
• Title of publication: Late-Stage Functionalization of Aromatic Acids with Aliphatic Aziridines: Direct Approach to Form β-Branched Arylethylamine Backbones
• Authors of publication: Zhou, Kehan; Zhu, Yan; Fan, Weitai; Chen, Yujie; Xu, Xu; Zhang, Jingyu; Zhao, Yingsheng
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 6738
• a: 8.1162 ± 0.0007 Å
• b: 11.0214 ± 0.0009 Å
• c: 10.5496 ± 0.0008 Å
• α: 90°
• β: 91.17 ± 0.002°
• γ: 90°
• Cell volume: 943.48 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.1036
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No