Crystallography Open Database

Information card for entry 7246831

Preview

Coordinates	7246831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Br N S
Calculated formula	C22 H16 Br N S
SMILES	Brc1cccc2/c(=N/c3ccccc3)sc(c(c12)c1ccccc1)C
Title of publication	Heterogeneous visible-light promoted dehydrogenative [4 + 2] annulation of benzothioamides and alkynes under aerobic conditions
Authors of publication	Guo, Yanmin; Chang, Rong; Fu, Zhen; Zhou, Cong-Ying; Guo, Zhen
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	5206 - 5212
a	22.70389 ± 0.00013 Å
b	13.29859 ± 0.00007 Å
c	5.82409 ± 0.00003 Å
α	90°
β	90°
γ	90°
Cell volume	1758.47 ± 0.016 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0168
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
286146 (current)	2023-09-05	cif/ Updating files of 7246831, 7246832, 7246833, 7246834, 7246835 Original log message: Adding full bibliography for 7246831--7246835.cif.	7246831.cif
284014	2023-05-26	cif/ Adding structures of 7246831, 7246832, 7246833, 7246834, 7246835 via cif-deposit CGI script.	7246831.cif