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Information card for entry 4514654
Preview
| Coordinates | 4514654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514654.cif |
| 219832 | 2019-10-28 | cif/ Adding structures of 4514654 via cif-deposit CGI script. |
4514654.cif |
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Users of the data should acknowledge the original authors of the
structural data.