Crystallography Open Database

Information card for entry 4505635

Preview

Coordinates	4505635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 I N O5 S
Calculated formula	C19 H22 I N O5 S
SMILES	C1CCCN1C1=[O][I](c2c1cccc2C)O.c1(ccc(cc1)C)S(=O)(=O)[O-]
Title of publication	Drastic Enhancement of Activity in Iodane-Based α-Tosyloxylation of Ketones: Iodine(III) Does the Hypervalent Twist
Authors of publication	Guilbault, Audrey-Anne; Legault, Claude Y.
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	219
a	7.172 ± 0.003 Å
b	7.921 ± 0.003 Å
c	33.699 ± 0.008 Å
α	90°
β	93.67 ± 0.03°
γ	90°
Cell volume	1910.5 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1389
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179591 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56.	4505635.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505635.cif
51865	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505635 via cif-deposit CGI script.	4505635.cif