Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544357
Preview
| Coordinates | 1544357.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 Br N2 O3 |
|---|---|
| Calculated formula | C18 H21 Br N2 O3 |
| SMILES | Brc1ccc(cc1)C(=O)[C@@]1(N(CCCC1)C(=O)OC(C)(C)C)C#N |
| Title of publication | Highly enantioselective metallation–substitution alpha to a chiral nitrile |
| Authors of publication | Sadhukhan, Arghya; Hobbs, Melanie C.; Meijer, Anthony J. H. M.; Coldham, Iain |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1436 |
| a | 8.8396 ± 0.0003 Å |
| b | 17.5572 ± 0.0007 Å |
| c | 11.6494 ± 0.0004 Å |
| α | 90° |
| β | 94.347 ± 0.002° |
| γ | 90° |
| Cell volume | 1802.77 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1283 |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.2026 |
| Weighted residual factors for all reflections included in the refinement | 0.2326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1544357.cif |
| 191521 | 2017-02-04 | cif/ Updating files of 1544357 Original log message: Adding full bibliography for 1544357.cif. |
1544357.cif |
| 187576 | 2016-10-26 | cif/ Adding structures of 1544357 via cif-deposit CGI script. |
1544357.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.