Crystallography Open Database

Information card for entry 4027142

Preview

Coordinates	4027142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 N2 O4
Calculated formula	C20 H34 N2 O4
SMILES	[C@@]12([C@H](CCCC1)O[C@]1([C@@H](O2)CCCC1)N1CCOCC1)N1CCOCC1.[C@]12([C@@H](CCCC1)O[C@@]1([C@H](O2)CCCC1)N1CCOCC1)N1CCOCC1
Title of publication	Cyclic Seleninate Esters as Catalysts for the Oxidation of Sulfides to Sulfoxides, Epoxidation of Alkenes, and Conversion of Enamines to α-Hydroxyketones
Authors of publication	Eric A. Mercier; Chris D. Smith; Masood Parvez; Thomas G. Back
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3508 - 3517
a	17.1101 ± 0.0005 Å
b	11.4517 ± 0.0004 Å
c	9.6085 ± 0.0003 Å
α	90°
β	97.391 ± 0.002°
γ	90°
Cell volume	1867.04 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027142.cif
81210	2013-04-14	cif/ Adding structures of 4027142 via cif-deposit CGI script.	4027142.cif