Crystallography Open Database

Information card for entry 4023195

Preview

Coordinates	4023195.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cyclohexyl-(3,2',2',5',5'-pentamethyl-1'-oxyl-4,5,2',5'- tetrahydro-3H,1'H-[1,4']biimidazolyl-2-ylidene)-ammonium methyl sulfate
Formula	C18 H34 N5 O5 S
Calculated formula	C18 H34 N5 O5.0004 S
Title of publication	Studies toward the Synthesis of 4-(2-R-ethyl)amino-2,2,5,5-tetramethyl-3-imidazoline 1-Oxyls. Nucleophilic Substitution of Bromide in the N-Alkyl Chain of the 1,2,4-Oxadiazol-2-one Precursor
Authors of publication	Julya F. Polienko; Thomas Schanding; Yury V. Gatilov; Igor A. Grigor'ev; Maxim A. Voinov
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	502 - 510
a	11.3743 ± 0.0016 Å
b	8.1662 ± 0.0008 Å
c	12.5872 ± 0.0018 Å
α	90°
β	92.705 ± 0.012°
γ	90°
Cell volume	1167.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2239
Weighted residual factors for all reflections included in the refinement	0.2734
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178410 (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 4/02/31.	4023195.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023195.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023195.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4023195.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023195.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023195.cif