Crystallography Open Database

Information card for entry 1558317

Preview

Coordinates	1558317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 F8 N4 O5 S
Calculated formula	C20 H20 F8 N4 O5 S
SMILES	S(=O)(=O)(n1nc2CN([C@H]3[C@H](O[C@H](c4c(F)ccc(F)c4)[C@H](C3)[NH3+])C(F)(F)F)Cc2c1)C.FC(F)(F)C(=O)[O-]
Title of publication	Design, Synthesis, and Evaluation of a Series of Novel Super Long-Acting DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Authors of publication	Zhang, Chen; Ye, Fei; Wang, Jianmin; He, Ping; Lei, Ming; Huang, Longbin; Huang, Anbang; Tang, Pingming; Lin, Hongjun; Liao, Yuting; Liang, Yong; Ni, Jia; Yan, Pangke
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	6.12766 ± 0.00015 Å
b	20.247 ± 0.0005 Å
c	10.0261 ± 0.0002 Å
α	90°
β	94.623 ± 0.002°
γ	90°
Cell volume	1239.86 ± 0.05 Å³
Cell temperature	103.1 K
Ambient diffraction temperature	103.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253154 (current)	2020-06-14	cif/ Adding structures of 1558317 via cif-deposit CGI script.	1558317.cif