Crystallography Open Database

Information card for entry 7218154

Preview

Coordinates	7218154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 Cl6 N2 O6 S2
Calculated formula	C5 H8 Cl6 N2 O6 S2
SMILES	C(NS(=O)(=O)OCC(Cl)(Cl)Cl)NS(=O)(=O)OCC(Cl)(Cl)Cl
Title of publication	Metal-Free Amidation of Ether sp3 C‒H Bonds with Sulfonamides using PhI(OAc)2
Authors of publication	Campos, Jesus; Goforth, Sarah K.; Crabtree, Robert H.; Gunnoe, T. Brent
Journal of publication	RSC Adv.
Year of publication	2014
a	14.4775 ± 0.0015 Å
b	10.2636 ± 0.0007 Å
c	11.6608 ± 0.0009 Å
α	90°
β	110.253 ± 0.008°
γ	90°
Cell volume	1625.6 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 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	0.1379
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2463
Weighted residual factors for all reflections included in the refinement	0.2853
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180512 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218154.cif
123968	2014-09-18	cif/ Adding structures of 7218152, 7218153, 7218154, 7218155 via cif-deposit CGI script.	7218154.cif