Crystallography Open Database

Information card for entry 7159894

Preview

Coordinates	7159894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N4 O4
Calculated formula	C7 H8 N4 O4
SMILES	O=C(N)c1nc(N(=O)=O)cn(c1=O)CC
Title of publication	Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight.
Authors of publication	Gerasimova, Tatiana P.; Zagidullin, Almaz A.; Nikolaeva, Anastasiia N.; Fayzullin, Robert R.; Saitova, Aliya M.; Miluykov, Vasili A.; Grimme, Stefan; Katsyuba, Sergey A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	18
Pages of publication	3668 - 3683
a	11.6092 ± 0.0005 Å
b	15.2706 ± 0.0007 Å
c	15.2983 ± 0.0007 Å
α	90°
β	102.064 ± 0.001°
γ	90°
Cell volume	2652.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
293266 (current)	2024-07-05	cif/ Updating files of 7159893, 7159894, 7159895 Original log message: Adding full bibliography for 7159893--7159895.cif.	7159894.cif
291173	2024-04-11	cif/ Adding structures of 7159893, 7159894, 7159895 via cif-deposit CGI script.	7159894.cif