Crystallography Open Database

Information card for entry 7246834

Preview

Coordinates	7246834.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-7-chloro-3-methyl-N,4-diphenyl-1H-isothiochromen-1-imine
Formula	C22 H17 Cl N S
Calculated formula	C22 H16 Cl N S
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	10.1263 ± 0.0003 Å
b	6.9258 ± 0.0002 Å
c	12.6138 ± 0.0004 Å
α	90°
β	92.516 ± 0.003°
γ	90°
Cell volume	883.79 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7246834.cif
284014	2023-05-26	cif/ Adding structures of 7246831, 7246832, 7246833, 7246834, 7246835 via cif-deposit CGI script.	7246834.cif