Crystallography Open Database

Information card for entry 8106999

Preview

Coordinates	8106999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 F2 N4 O3 S
Calculated formula	C17 H20 F2 N4 O3 S
SMILES	S(=O)(=O)(n1cc2c(CN([C@@H]3C[C@H](N)[C@H](OC3)c3cc(F)ccc3F)C2)n1)C
Title of publication	This molecule targets at type 2 diabetes - a single crystal study on (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl] tetrahydro-2H-pyran-3-amine (Omarigliptin), C17H20F2N4O3S
Authors of publication	Wang, Kun-Yan; Yang, Xiao-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	763 - 765
a	6.002 ± 0.0012 Å
b	6.765 ± 0.0014 Å
c	11.831 ± 0.002 Å
α	89.39 ± 0.03°
β	86.29 ± 0.03°
γ	66.5 ± 0.03°
Cell volume	439.55 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282206 (current)	2023-04-03	cif/ Adding structures of 8106999 via cif-deposit CGI script.	8106999.cif