Crystallography Open Database

Information card for entry 7159910

Preview

Coordinates	7159910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 F2 N O3 S2
Calculated formula	C23 H17 F2 N O3 S2
SMILES	S(=O)(=O)(/N=C1\OC(=C(SC(F)F)c2c1cccc2)c1ccccc1)c1ccc(cc1)C
Title of publication	Synthesis of deuteriodifluoromethylthiolated isocoumarins-1-imines and isocoumarins enabled by multi-component reagents system (MCRS).
Authors of publication	Li, Xuemin; Shi, Haofeng; He, Jiaxin; Wu, Jialiang; Sun, Fengxia; Du, Yunfei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	19
Pages of publication	3882 - 3886
a	13.093 ± 0.0001 Å
b	19.0071 ± 0.0002 Å
c	8.6034 ± 0.0001 Å
α	90°
β	104.253 ± 0.001°
γ	90°
Cell volume	2075.14 ± 0.04 Å³
Cell temperature	301.54 ± 0.1 K
Ambient diffraction temperature	301.54 ± 0.1 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	0.077
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.2244
Weighted residual factors for all reflections included in the refinement	0.2296
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
293248 (current)	2024-07-05	cif/ Updating files of 7159910 Original log message: Adding full bibliography for 7159910.cif.	7159910.cif
291329	2024-04-23	cif/ Adding structures of 7159910 via cif-deposit CGI script.	7159910.cif