Information card for entry 4031167

Structure parameters

• 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 ų
• 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