Crystallography Open Database

Information card for entry 1548826

Preview

Coordinates	1548826.cif
Original paper (by DOI)	HTML

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 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 F_obs	No

Version history

Revision	Date	Message	Files
205806 (current)	2018-01-28	cif/ Adding structures of 1548826 via cif-deposit CGI script.	1548826.cif