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Information card for entry 1547576
Preview
| Coordinates | 1547576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 Br N2 O6 |
|---|---|
| Calculated formula | C21 H19 Br N2 O6 |
| SMILES | Brc1cccc(/C=N/[C@@H](C(=O)OC)CC(=C\c2ccc(cc2)N(=O)=O)/C(=O)OC)c1 |
| Title of publication | Asymmetric Synthesis of Glutamic Acid Derivatives by Silver-Catalyzed Conjugate Addition-Elimination Reactions. |
| Authors of publication | Yuan, Yang; Yu, Bo; Bai, Xing-Feng; Xu, Zheng; Zheng, Zhan-Jiang; Cui, Yu-Ming; Cao, Jian; Xu, Li-Wen |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4896 - 4899 |
| a | 7.04 ± 0.009 Å |
| b | 7.063 ± 0.009 Å |
| c | 10.762 ± 0.013 Å |
| α | 83.24 ± 0.02° |
| β | 79.64 ± 0.02° |
| γ | 79.5 ± 0.02° |
| Cell volume | 515.6 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.077 |
| Weighted residual factors for significantly intense reflections | 0.2095 |
| Weighted residual factors for all reflections included in the refinement | 0.2247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547576.cif |
| 201727 | 2017-10-05 | cif/ Adding structures of 1547576 via cif-deposit CGI script. |
1547576.cif |
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Users of the data should acknowledge the original authors of the
structural data.