Information card for entry 4031168

Structure parameters

• 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 ų
• 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