Crystallography Open Database

Information card for entry 7241884

Preview

Coordinates	7241884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 I N2 O S
Calculated formula	C10 H7 I N2 O S
SMILES	N/C=C(C(=O)c1ccc(I)cc1)\SC#N
Title of publication	Electrochemical oxidative thiocyanation and amination of enaminones towards the synthesis of multi-substituted alkenes
Authors of publication	Lu, Fangling; Zhang, Kan; Yao, Yanxiu; Yin, Ying; Chen, Jiafu; Zhang, Xinwei; Wang, Yin; Lu, Lijun; Gao, Ziwei; Lei, Aiwen
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	763 - 766
a	7.7399 ± 0.0002 Å
b	13.3332 ± 0.0003 Å
c	10.8147 ± 0.0002 Å
α	90°
β	95.823 ± 0.002°
γ	90°
Cell volume	1110.29 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0639
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261714 (current)	2021-02-05	cif/ Updating files of 7241884 Original log message: Adding full bibliography for 7241884.cif.	7241884.cif
259887	2020-12-15	cif/ Adding structures of 7241884 via cif-deposit CGI script.	7241884.cif