Crystallography Open Database

Information card for entry 4035386

Preview

Coordinates	4035386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H6 Br F3 N2 O2
Calculated formula	C11 H6 Br F3 N2 O2
SMILES	Brc1cccc2c1nc(c(C(=O)OC)n2)C(F)(F)F
Title of publication	Potassium Iodide-Promoted One-Pot Synthesis of Fluoroalkylated Quinoxalines via a Tandem Michael Addition/Azidation/Cycloamination Approach.
Authors of publication	Wu, Jun; Zhang, Hui; Ding, Xiao; Tan, Xuefei; Chen, Jie; He, Weimin; Deng, Hongmei; Song, Liping; Shen, Hong C.; Cao, Weiguo
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9422 - 9429
a	4.905 ± 0.013 Å
b	18.25 ± 0.05 Å
c	13.37 ± 0.03 Å
α	90°
β	90.86 ± 0.03°
γ	90°
Cell volume	1197 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
226843 (current)	2019-11-11	cif/ Adding structures of 4035386 via cif-deposit CGI script.	4035386.cif