Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1564277
Preview
| Coordinates | 1564277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 Cl N2 O3 |
|---|---|
| Calculated formula | C16 H21 Cl N2 O3 |
| SMILES | ClC(=O)N1[C@H](C(=O)N([C@@H]1C(C)(C)C)C)Cc1ccc(O)cc1 |
| Title of publication | ‘Reverse biomimetic’ synthesis of l-arogenate and its stabilized analogues from l-tyrosine |
| Authors of publication | Eagling, Louise; Leonard, Daniel J.; Schwarz, Maria; Urruzuno, Iñaki; Boden, Grace; Wailes, J. Steven; Ward, John W.; Clayden, Jonathan |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 10.8233 ± 0.0002 Å |
| b | 11.9161 ± 0.0003 Å |
| c | 12.3076 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1587.33 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0347 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267842 (current) | 2021-07-31 | cif/ Adding structures of 1564277, 1564278, 1564279, 1564280 via cif-deposit CGI script. |
1564277.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.