Crystallography Open Database

Information card for entry 7160458

Preview

Coordinates	7160458.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-(trifluoromethyl)phenyl)-4H-1,2,4-oxadiazin-5(6H)-one
Formula	C10 H7 F3 N2 O2
Calculated formula	C10 H7 F3 N2 O2
Title of publication	Copper-catalyzed N-arylation of 1,2,4-oxadiazin-5(6H)-ones by diaryliodonium salts
Authors of publication	Presnukhina, Sofia; Baykova, Svetlana O.; Chukanova, Elizaveta A.; Metalnikova, Nadezhda; Baykov, Sergey; Soldatova, Natalia S.; Postnikov, Pavel S.; Boyarskiy, Vadim
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	8.2385 ± 0.0003 Å
b	11.3733 ± 0.0003 Å
c	12.0528 ± 0.0004 Å
α	116.505 ± 0.003°
β	94.639 ± 0.003°
γ	100.632 ± 0.003°
Cell volume	976.03 ± 0.06 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.0471
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298636 (current)	2025-03-28	cif/ Adding structures of 7160455, 7160456, 7160457, 7160458 via cif-deposit CGI script.	7160458.cif