Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155015
Preview
| Coordinates | 7155015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Rac-(2R,4R,5R)-tert-butyl 2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate |
|---|---|
| Formula | C16 H21 Cl F N O3 |
| Calculated formula | C16 H21 Cl F N O3 |
| SMILES | Clc1ccc(cc1)[C@@H]1N(C[C@H]([C@@H](C1)F)O)C(=O)OC(C)(C)C.Clc1ccc(cc1)[C@H]1N(C[C@@H]([C@H](C1)F)O)C(=O)OC(C)(C)C |
| Title of publication | Conformation-induced regioselective and divergent opening of epoxides by fluoride: facile access to hydroxylated fluoro-piperidines. |
| Authors of publication | Yan, Nan; Fang, Zheng; Liu, Qing-Quan; Guo, Xiao-Hong; Hu, Xiang-Guo |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3469 - 3475 |
| a | 10.2113 ± 0.0008 Å |
| b | 10.8594 ± 0.0009 Å |
| c | 15.4503 ± 0.0012 Å |
| α | 90° |
| β | 102.946 ± 0.001° |
| γ | 90° |
| Cell volume | 1669.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155015.cif |
| 181779 | 2016-04-05 | cif/ Updating files of 7155015, 7155016 Original log message: Adding full bibliography for 7155015--7155016.cif. |
7155015.cif |
| 178040 | 2016-03-09 | cif/ Adding structures of 7155015, 7155016 via cif-deposit CGI script. |
7155015.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.