Information card for entry 1552852

Structure parameters

• Formula: C20 H17 F2 N O3
• Calculated formula: C20 H17 F2 N O3
• SMILES: c1c(c2c(cc(c(c2F)c2ccc(cc2)[C@@H]2CCCCO2)F)[nH]1)C(=O)O
• Title of publication: Evolution of the Synthesis of AMPK Activators for the Treatment of Diabetic Nephropathy: From Three Preclinical Candidates to the Investigational New Drug PF-06409577
• Authors of publication: Smith, Aaron C.; Kung, Daniel W.; Shavnya, Andre; Brandt, Thomas A.; Dent, Philip D.; Genung, Nathan E.; Cabral, Shawn; Panteleev, Jane; Herr, Michael; Yip, Ka Ning; Aspnes, Gary E.; Conn, Edward L.; Dowling, Matthew S.; Edmonds, David J.; Edmonds, Ian D.; Fernando, Dilinie P.; Herrinton, Paul M.; Keene, Nandell F.; Lavergne, Sophie Y.; Li, Qifang; Polivkova, Jana; Rose, Colin R.; Thuma, Benjamin A.; Vetelino, Michael G.; Wang, Guoqiang; Weaver, John D.; Widlicka, Daniel W.; Price Wiglesworth, Kristin E.; Xiao, Jun; Zahn, Todd; Zhang, Yingxin
• Journal of publication: Organic Process Research & Development
• Year of publication: 2018
• Journal volume: 22
• Journal issue: 6
• Pages of publication: 681
• a: 10.0671 ± 0.0003 Å
• b: 10.4134 ± 0.0003 Å
• c: 16.284 ± 0.0005 Å
• α: 90°
• β: 97.398 ± 0.001°
• γ: 90°
• Cell volume: 1692.89 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No