Crystallography Open Database

Information card for entry 4132232

Preview

Coordinates	4132232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F3 N3 O2
Calculated formula	C17 H14 F3 N3 O2
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	8.6341 ± 0.0004 Å
b	15.3202 ± 0.0005 Å
c	12.6571 ± 0.0006 Å
α	90°
β	104.38 ± 0.004°
γ	90°
Cell volume	1621.78 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.0925
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242233 (current)	2019-11-26	cif/ Adding structures of 4132232 via cif-deposit CGI script.	4132232.cif