Crystallography Open Database

Information card for entry 7240474

Preview

Coordinates	7240474.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]-[4,4'-bipyridine]
Formula	C36 H38 F2 N10 O7 S2
Calculated formula	C36 H38 F2 N10 O7 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	7.4668 ± 0.001 Å
b	9.67 ± 0.0014 Å
c	26.187 ± 0.004 Å
α	90°
β	90.087 ± 0.004°
γ	90°
Cell volume	1890.8 ± 0.5 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 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	0.0633
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.0385
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.	7240474.cif