Crystallography Open Database

Information card for entry 7240473

Preview

Coordinates	7240473.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-azopyridine]'
Formula	C26 H27 F2 N10 O6 S2
Calculated formula	C26 H27 F2 N10 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	7.5024 ± 0.0008 Å
b	11.2194 ± 0.0011 Å
c	18.2134 ± 0.0018 Å
α	90°
β	100.538 ± 0.005°
γ	90°
Cell volume	1507.2 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0591
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7240473.cif