Crystallography Open Database

Information card for entry 7160455

Preview

Coordinates	7160455.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-(4-fluorophenyl)-4-phenyl-4H-1,2,4-oxadiazin-5(6H)-one
Chemical name	UBJ-1072
Formula	C15 H11 F N2 O2
Calculated formula	C15 H11 F 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	9.1769 ± 0.0003 Å
b	7.4272 ± 0.0002 Å
c	18.6039 ± 0.0006 Å
α	90°
β	101.568 ± 0.003°
γ	90°
Cell volume	1242.26 ± 0.07 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.0548
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.	7160455.cif