Crystallography Open Database

Information card for entry 7245307

Preview

Coordinates	7245307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Br N2 O S
Calculated formula	C17 H11 Br N2 O S
SMILES	Brc1c(CN2C(=O)c3c(cccc3)C\2=C/SC#N)cccc1
Title of publication	Electrochemical oxidative regio- and stereo-selective thio(seleno)cyanation of enamides and mechanistic insights
Authors of publication	Gu, Qingyun; Cheng, Zhenfeng; Xiong, Xing; Xiong, Biao; Zhao, Yu; Xu, Hua-Dong; Zhang, Yanan; Qiu, Xiaodong; Zeng, Xiaobao
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	17
Pages of publication	6556 - 6561
a	12.839 ± 0.0012 Å
b	9.1349 ± 0.0011 Å
c	13.4055 ± 0.0016 Å
α	90°
β	99.269 ± 0.011°
γ	90°
Cell volume	1551.7 ± 0.3 Å³
Cell temperature	249.97 ± 0.1 K
Ambient diffraction temperature	249.97 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278416 (current)	2022-10-07	cif/ Updating files of 7245307 Original log message: Adding full bibliography for 7245307.cif.	7245307.cif
277233	2022-08-13	cif/ Adding structures of 7245307 via cif-deposit CGI script.	7245307.cif