Crystallography Open Database

Information card for entry 4505634

Preview

Structure parameters

Formula	C18 H20 I N O5 S
Calculated formula	C18 H20 I N O5 S
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	9.806 ± 0.002 Å
b	12.76 ± 0.006 Å
c	15.657 ± 0.006 Å
α	90°
β	102.62 ± 0.03°
γ	90°
Cell volume	1911.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505634.cif
179591	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.	4505634.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505634.cif
51864	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505634 via cif-deposit CGI script.	4505634.cif