Information card for entry 1517282

Structure parameters

• Formula: C27 H32 F3 N O3
• Calculated formula: C27 H32 F3 N O3
• SMILES: FC(F)(F)c1ccc([C@H]2OC3(c4c5c(nc(c24)C(C)C)CC(C)(C)C[C@@H]5O)CCOCC3)cc1
• Title of publication: Facile entry to an efficient and practical enantioselective synthesis of a polycyclic cholesteryl ester transfer protein inhibitor.
• Authors of publication: Han, Zhengxu S.; Xu, Yibo; Fandrick, Daniel R.; Rodriguez, Sonia; Li, Zhibin; Qu, Bo; Gonnella, Nina C.; Sanyal, Sanjit; Reeves, Jonathan T.; Ma, Shengli; Grinberg, Nelu; Haddad, Nizar; Krishnamurthy, Dhileep; Song, Jinhua J.; Yee, Nathan K.; Pfrengle, Waldemar; Ostermeier, Markus; Schnaubelt, Jürgen; Leuter, Zeno; Steigmiller, Sonja; Däubler, Jürgen; Stehle, Emanuel; Neumann, Lukas; Trieselmann, Thomas; Tielmann, Patrick; Buba, Annette; Hamm, Rainer; Koch, Gunter; Renner, Svenja; Dehli, Juan R.; Schmelcher, Florian; Stange, Christian; Mack, Jürgen; Soyka, Rainer; Senanayake, Chris H.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4142 - 4145
• a: 27.7938 ± 0.0011 Å
• b: 6.3604 ± 0.0003 Å
• c: 18.1051 ± 0.0007 Å
• α: 90°
• β: 127.987 ± 0.002°
• γ: 90°
• Cell volume: 2522.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0566
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No