Crystallography Open Database

Information card for entry 7159779

Preview

Coordinates	7159779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F3 N2 O2
Calculated formula	C21 H19 F3 N2 O2
SMILES	n1c2ccccc2n(C)c(=O)c1C(C)(C)C1COc2c1cc(cc2)C(F)(F)F
Title of publication	Radical relay cyclization/C–C bond formation of allyloxy-tethered aryl iodides with quinoxalin-2(1H)-ones via polysulfide anion photocatalysis
Authors of publication	Zhang, Zhongyi; Zhou, Yaqin; Wang, Jiehui; Zhang, Yicheng; Wang, Lei; Liu, Jie; Zhou, Chao; Wang, Min; Li, Pinhua
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
Journal volume	22
Journal issue	8
Pages of publication	1708 - 1713
a	11.15 ± 0.01 Å
b	12.826 ± 0.011 Å
c	14.113 ± 0.012 Å
α	70.08 ± 0.015°
β	84.051 ± 0.016°
γ	76.432 ± 0.015°
Cell volume	1844 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1545
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
290256 (current)	2024-03-04	cif/ Updating files of 7159779 Original log message: Adding full bibliography for 7159779.cif.	7159779.cif
289199	2024-01-30	cif/ Adding structures of 7159779 via cif-deposit CGI script.	7159779.cif