Crystallography Open Database

Information card for entry 7159893

Preview

Coordinates	7159893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6.18 N3 O2.59
Calculated formula	C5 H6.1808 N3 O2.5904
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	3.62939 ± 0.00006 Å
b	17.4327 ± 0.0003 Å
c	10.06875 ± 0.00017 Å
α	90°
β	99.9049 ± 0.0016°
γ	90°
Cell volume	627.555 ± 0.019 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7159893.cif
291173	2024-04-11	cif/ Adding structures of 7159893, 7159894, 7159895 via cif-deposit CGI script.	7159893.cif