Crystallography Open Database

Information card for entry 7160456

Preview

Coordinates	7160456.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-fluorophenyl)-4H-1,2,4-oxadiazin-5(6H)-one
Formula	C9 H7 F N2 O2
Calculated formula	C9 H7 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	6.9399 ± 0.0003 Å
b	7.2091 ± 0.0004 Å
c	9.0838 ± 0.0004 Å
α	88.303 ± 0.004°
β	68.988 ± 0.004°
γ	76.975 ± 0.004°
Cell volume	412.68 ± 0.04 Å³
Cell temperature	99.98 ± 0.19 K
Ambient diffraction temperature	99.98 ± 0.19 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	0.0419
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.0873
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.	7160456.cif