Crystallography Open Database

Information card for entry 1551380

Preview

Coordinates	1551380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 F N3 S
Calculated formula	C24 H20 F N3 S
SMILES	s1c(ccc1c1ccc(F)cc1)/C(=C1\N=C(NC(C)(C)C)c2c1cccc2)C#N
Title of publication	Assembly of 1H-Isoindole Derivatives by Selective Carbon-Nitrogen Triple Bond Activation: Access to Aggregation-Induced Emission Fluorophores for Lipid Droplets Imaging
Authors of publication	Jiang, Huanfeng; He, Dandan; Zhuang, Zeyan; Wang, Xu; Li, Jiawei; Li, Jianxiao; Wu, Wanqing; Zhao, Zujin; Tang, Ben Zhong
Journal of publication	Chemical Science
Year of publication	2019
a	13.5246 ± 0.0001 Å
b	15.58 ± 0.0001 Å
c	9.8171 ± 0.0001 Å
α	90°
β	100.207 ± 0.001°
γ	90°
Cell volume	2035.86 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.049
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
215901 (current)	2019-06-13	cif/ Adding structures of 1551378, 1551379, 1551380, 1551381 via cif-deposit CGI script.	1551380.cif