Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031167
Preview
| Coordinates | 4031167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H22 O5 |
|---|---|
| Calculated formula | C14 H22 O5 |
| SMILES | C1(C)(C)O[C@@H]2[C@@H](C[C@H](C\2=C\C(=O)OC(C)(C)C)O)O1 |
| Title of publication | Synthesis of Biologically Active Piperidine Metabolites of Clopidogrel: Determination of Structure and Analyte Development. |
| Authors of publication | Shaw, Scott A.; Balasubramanian, Balu; Bonacorsi, Samuel; Cortes, Janet Caceres; Cao, Kevin; Chen, Bang-Chi; Dai, Jun; Decicco, Carl; Goswami, Animesh; Guo, Zhiwei; Hanson, Ronald; Humphreys, W. Griffith; Lam, Patrick Y. S.; Li, Wenying; Mathur, Arvind; Maxwell, Brad D.; Michaudel, Quentin; Peng, Li; Pudzianowski, Andrew; Qiu, Feng; Su, Shun; Sun, Dawn; Tymiak, Adrienne A.; Vokits, Benjamin P.; Wang, Bei; Wexler, Ruth; Wu, Dauh-Rurng; Zhang, Yingru; Zhao, Rulin; Baran, Phil S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 14 |
| Pages of publication | 7019 - 7032 |
| a | 15.15 ± 0.004 Å |
| b | 15.15 Å |
| c | 5.685 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1130 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.121 |
| Residual factor for significantly intense reflections | 0.1168 |
| Weighted residual factors for significantly intense reflections | 0.2844 |
| Weighted residual factors for all reflections included in the refinement | 0.2944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.294 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 152872 (current) | 2015-08-05 | cif/ Updating files of 4031167, 4031168 Original log message: Adding full bibliography for 4031167--4031168.cif. |
4031167.cif |
| 140975 | 2015-07-08 | cif/ Adding structures of 4031167 via cif-deposit CGI script. |
4031167.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.