Crystallography Open Database

Information card for entry 1557603

Preview

Coordinates	1557603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N2 O2 S
Calculated formula	C21 H17 N3 O2 S
SMILES	S(=O)(=O)(N=c1n(cc2c(c1)cccc2)c1ncccc1)c1ccc(cc1)C
Title of publication	Efficient synthesis of cyclic amidine-based fluorophores via 6π-electrocyclic ring closure
Authors of publication	Li, Guofeng; Zhao, Man; Xie, Junqiu; Yao, Ying; Mou, Lingyun; Zhang, Xiaowei; Guo, Xiaomin; Sun, Wangsheng; Wang, Zheng; Xu, Jiecheng; Xue, Jianzhong; Hu, Tao; Zhang, Ming; Li, Min; Hong, Liang
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	14
Pages of publication	3586 - 3591
a	17.4822 ± 0.0003 Å
b	9.78677 ± 0.00016 Å
c	20.9912 ± 0.0004 Å
α	90°
β	103.576 ± 0.0017°
γ	90°
Cell volume	3491.13 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0406
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
257352 (current)	2020-10-06	cif/ Updating files of 1557603 Original log message: Adding full bibliography for 1557603.cif.	1557603.cif
251596	2020-05-05	cif/ Updating files of 1557603 Original log message: Adding full bibliography for 1557603.cif.	1557603.cif
249380	2020-03-14	cif/ Adding structures of 1557603 via cif-deposit CGI script.	1557603.cif