Crystallography Open Database

Information card for entry 7245630

Preview

Coordinates	7245630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 F3 N3 O2
Calculated formula	C22 H22 F3 N3 O2
SMILES	C(C)(C)(C)NC(=O)c1ccccc1Cc1c(=O)n(c2c(cc(cc2)C(F)(F)F)n1)C
Title of publication	Remote C(sp3)–H heteroarylation of N-fluorocarboxamides with quinoxalin-2(1H)-ones under visible-light-induced photocatalyst-free conditions
Authors of publication	Xuan, Liangming; Du, Ruyang; Lei, Panpan; Zhao, Wei; Tan, Lixiang; Ni, Chuanzhi; Wang, Haifeng; Yan, Qiongjiao; Wang, Wei; Chen, Fener
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	24
Pages of publication	9475 - 9481
a	8.6009 ± 0.0012 Å
b	21.017 ± 0.003 Å
c	11.5416 ± 0.0015 Å
α	90°
β	94.661 ± 0.003°
γ	90°
Cell volume	2079.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
280174 (current)	2023-01-06	cif/ Updating files of 7245630 Original log message: Adding full bibliography for 7245630.cif.	7245630.cif
278389	2022-10-07	cif/ Adding structures of 7245630 via cif-deposit CGI script.	7245630.cif