Crystallography Open Database

Information card for entry 4132231

Preview

Coordinates	4132231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 F3 N2 O3
Calculated formula	C20 H19 F3 N2 O3
SMILES	O(C(=O)C1(N(N=C(c2ccc(cc2)C(F)(F)F)C1)c1ccc(OC)cc1)C)C
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	11.47072 ± 0.00018 Å
b	9.95859 ± 0.00017 Å
c	33.1143 ± 0.0006 Å
α	90°
β	96.5187 ± 0.0016°
γ	90°
Cell volume	3758.26 ± 0.11 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242232 (current)	2019-11-26	cif/ Adding structures of 4132231 via cif-deposit CGI script.	4132231.cif