Information card for entry 4514654

Structure parameters

• Formula: C18 H21 N O5 S
• Calculated formula: C18 H21 N O5 S
• SMILES: S(=O)(=O)(NC(Cc1c(cc(OC)cc1)C(=O)O)C)c1ccc(cc1)C
• 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: 9.7666 ± 0.0006 Å
• b: 7.7835 ± 0.0005 Å
• c: 22.574 ± 0.0015 Å
• α: 90°
• β: 94.062 ± 0.002°
• γ: 90°
• Cell volume: 1711.73 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No