Crystallography Open Database

Information card for entry 4132234

Preview

Coordinates	4132234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F3 N2 O3
Calculated formula	C16 H11 F3 N2 O3
SMILES	FC(F)(F)c1ccc(C2=N(=NOC2=O)c2ccc(OC)cc2)cc1
Title of publication	Discovery of Fluorogenic Diarylsydnone-Alkene Photoligation: Conversion of ortho-Dual-Twisted Diarylsydnones into Planar Pyrazolines.
Authors of publication	Zhang, Linmeng; Zhang, Xiaocui; Yao, Zhuojun; Jiang, Shichao; Deng, Jiajie; Li, Bo; Yu, Zhipeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7390 - 7394
a	7.4972 ± 0.0006 Å
b	10.1381 ± 0.0009 Å
c	11.0921 ± 0.0009 Å
α	71.133 ± 0.008°
β	70.386 ± 0.008°
γ	78.79 ± 0.007°
Cell volume	748 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0865
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
242235 (current)	2019-11-26	cif/ Adding structures of 4132234 via cif-deposit CGI script.	4132234.cif