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Information card for entry 1548826
Preview
| Coordinates | 1548826.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 Br F3 N3 O3 |
|---|---|
| Calculated formula | C21 H17 Br F3 N3 O3 |
| Title of publication | Discovery of Potent and Orally Bioavailable Dihydropyrazole GPR40 Agonists. |
| Authors of publication | Shi, Jun; Gu, Zhengxiang; Jurica, Elizabeth Anne; Wu, Ximao; Haque, Lauren E.; Williams, Kristin N.; Hernandez, Andres S.; Hong, Zhenqiu; Gao, Qi; Dabros, Marta; Davulcu, Akin H.; Mathur, Arvind; Rampulla, Richard A.; Gupta, Arun Kumar; Jayaram, Ramya; Apedo, Atsu; Moore, Douglas B.; Liu, Heng; Kunselman, Lori K.; Brady, Edward J.; Wilkes, Jason J.; Zinker, Bradley A.; Cai, Hong; Shu, Yue-Zhong; Sun, Qin; Dierks, Elizabeth A.; Foster, Kimberly A.; Xu, Carrie; Wang, Tao; Panemangalore, Reshma; Cvijic, Mary Ellen; Xie, Chunshan; Cao, Gary G.; Zhou, Min; Krupinski, John; Whaley, Jean M.; Robl, Jeffrey A.; Ewing, William R.; Ellsworth, Bruce Alan |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2018 |
| a | 10.3211 ± 0.0004 Å |
| b | 19.696 ± 0.0007 Å |
| c | 21.463 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4363.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548826.cif |
| 205806 | 2018-01-28 | cif/ Adding structures of 1548826 via cif-deposit CGI script. |
1548826.cif |
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Users of the data should acknowledge the original authors of the
structural data.