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Information card for entry 1552852
Preview
| Coordinates | 1552852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275434 (current) | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1552852.cif |
| 227490 | 2019-11-12 | cif/ Adding structures of 1552852 via cif-deposit CGI script. |
1552852.cif |
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Users of the data should acknowledge the original authors of the
structural data.