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Information card for entry 4031168
Preview
| Coordinates | 4031168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 Cl N O3 S |
|---|---|
| Calculated formula | C16 H16 Cl N O3 S |
| SMILES | C1(=O)C=C2[C@H](CCN(C2)[C@H](C(=O)OC)c2c(cccc2)Cl)S1 |
| 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 | 6.656 ± 0.0011 Å |
| b | 15.213 ± 0.003 Å |
| c | 8.0795 ± 0.0014 Å |
| α | 90° |
| β | 102.591 ± 0.009° |
| γ | 90° |
| Cell volume | 798.4 ± 0.2 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0298 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031168.cif |
| 152872 | 2015-08-05 | cif/ Updating files of 4031167, 4031168 Original log message: Adding full bibliography for 4031167--4031168.cif. |
4031168.cif |
| 140976 | 2015-07-08 | cif/ Adding structures of 4031168 via cif-deposit CGI script. |
4031168.cif |
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