Information card for entry 1548826

Structure parameters

• 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 ų
• 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