Crystallography Open Database

Information card for entry 7240471

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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)ethane]
Formula	C28 H32 F2 N8 O6 S2
Calculated formula	C28 H32 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	7.6333 ± 0.0008 Å
b	11.2359 ± 0.0011 Å
c	18.1058 ± 0.0018 Å
α	90°
β	99.64 ± 0.005°
γ	90°
Cell volume	1531 ± 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	0.0325
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240471.cif
251830	2020-05-07	cif/ Adding structures of 7240471, 7240472, 7240473, 7240474 via cif-deposit CGI script.	7240471.cif