Crystallography Open Database

Information card for entry 7246314

Preview

Coordinates	7246314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 F N2 O Se
Calculated formula	C22 H17 F N2 O Se
SMILES	[Se](c1ccc(F)cc1)c1c(c2nc3c(n(c2=O)CC)cccc3)cccc1
Title of publication	Rhodium-catalyzed selenylation and sulfenylation of quinoxalinones ‘on water’
Authors of publication	Lalji, Ram Sunil Kumar; Prince,; Gupta, Mohit; Kumar, Sandeep; Kumar, Amit; Singh, Brajendra Kumar
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	9
Pages of publication	6191 - 6198
a	9.8962 ± 0.0007 Å
b	10.3482 ± 0.0006 Å
c	21.7111 ± 0.001 Å
α	99.181 ± 0.005°
β	91.413 ± 0.005°
γ	114.77 ± 0.007°
Cell volume	1982.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281063 (current)	2023-02-21	cif/ Adding structures of 7246313, 7246314 via cif-deposit CGI script.	7246314.cif