Crystallography Open Database

Information card for entry 7248985

Preview

Coordinates	7248985.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(1-hydroxy-4-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazol-5-yl)ethan-1-one 4-acetyl-5-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazole 3-oxide
Formula	C13 H11 F3 N2 O2
Calculated formula	C13 H11 F3 N2 O2
Title of publication	2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.
Authors of publication	Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.
Journal of publication	RSC Medicinal Chemistry
Year of publication	2024
a	15.723 ± 0.0016 Å
b	14.3769 ± 0.0009 Å
c	23.665 ± 0.002 Å
α	90°
β	105.339 ± 0.01°
γ	90°
Cell volume	5158.9 ± 0.8 Å³
Cell temperature	295 ± 4 K
Ambient diffraction temperature	295 ± 4 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
293315 (current)	2024-07-09	cif/ Adding structures of 7248982, 7248983, 7248984, 7248985, 7248986, 7248987, 7248988, 7248989 via cif-deposit CGI script.	7248985.cif