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Information card for entry 1554727
Preview
| Coordinates | 1554727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 Br N O4 |
|---|---|
| Calculated formula | C15 H18 Br N O4 |
| SMILES | Brc1c(COC(=O)[C@@H]2[C@@H](O)[C@@H](CCC2)C(=O)N)cccc1 |
| Title of publication | Highly efficient biocatalytic desymmetrization of meso carbocyclic 1,3-dicarboxamides: a versatile route for enantiopure 1,3-disubstituted cyclohexanes and cyclopentanes |
| Authors of publication | Hu, Hui-Juan; Chen, Peng; Ao, Yu-Fei; Wang, Qi-Qiang; Wang, De-Xian; Wang, Mei-Xiang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 808 |
| a | 5.0429 ± 0.001 Å |
| b | 11.88 ± 0.002 Å |
| c | 25.83 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1547.5 ± 0.5 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.710747 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554727.cif |
| 238079 | 2019-11-24 | cif/ Adding structures of 1554727, 1554728 via cif-deposit CGI script. |
1554727.cif |
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Users of the data should acknowledge the original authors of the
structural data.