Crystallography Open Database

Information card for entry 7218152

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Structure parameters

Formula	C6 H10 Cl3 N O4 S
Calculated formula	C6 H10 Cl3 N O4 S
SMILES	N(S(=O)(=O)OCC(Cl)(Cl)Cl)C1OCCC1
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	10.97 ± 0.05 Å
b	11.299 ± 0.004 Å
c	9.022 ± 0.004 Å
α	90°
β	92.4 ± 0.3°
γ	90°
Cell volume	1117 ± 5 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	0.1049
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.1991
Weighted residual factors for all reflections included in the refinement	0.215
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218152.cif
180512	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.	7218152.cif
123968	2014-09-18	cif/ Adding structures of 7218152, 7218153, 7218154, 7218155 via cif-deposit CGI script.	7218152.cif