Crystallography Open Database

Information card for entry 7240472

Preview

Coordinates	7240472.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one]-[1,2-Bis(4-pyridyl)ethylene]
Formula	C28 H30 F2 N8 O6 S2
Calculated formula	C28 H30 F2 N8 O6 S2
Title of publication	Repurposing of the anti-HIV drug Emtricitabine as a hydrogen-bonded cleft for bipyridines via cocrystallization
Authors of publication	Campillo-Alvarado, Gonzalo; Keene, Elizabeth; Swenson, Dale C.; MacGillivray, Len R.
Journal of publication	CrystEngComm
Year of publication	2020
a	7.4883 ± 0.0007 Å
b	11.2957 ± 0.0011 Å
c	18.1735 ± 0.0018 Å
α	90°
β	100.406 ± 0.005°
γ	90°
Cell volume	1511.9 ± 0.3 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 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	0.0427
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
251830 (current)	2020-05-07	cif/ Adding structures of 7240471, 7240472, 7240473, 7240474 via cif-deposit CGI script.	7240472.cif