Crystallography Open Database

Information card for entry 1552181

Preview

Coordinates	1552181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 F3 N2 O9 S2
Calculated formula	C17 H18 F3 N2 O9 S2
SMILES	S(=O)(=O)(NC(=O)C)c1c(cc(c2sccn2)cc1OC(F)(F)F)C(C(=O)OC)C(=O)OC.O
Title of publication	Switching the site-selectivity of C‒H activation in aryl sulfonamides containing strongly coordinating N-heterocycles
Authors of publication	Dong, Yi; Zhang, Xuepeng; Chen, Jiajing; Zou, Wenxing; Lin, Songwen; Xu, Heng
Journal of publication	Chemical Science
Year of publication	2019
a	9.3787 ± 0.0004 Å
b	10.6208 ± 0.0005 Å
c	11.4671 ± 0.0006 Å
α	85.869 ± 0.004°
β	72.343 ± 0.004°
γ	71.018 ± 0.004°
Cell volume	1028.78 ± 0.09 Å³
Cell temperature	109.5 ± 0.5 K
Ambient diffraction temperature	109.5 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
217499 (current)	2019-08-13	cif/ Adding structures of 1552180, 1552181 via cif-deposit CGI script.	1552181.cif