Crystallography Open Database

Information card for entry 2016404

2016403 << 2016404 >> 2016405

Preview

Coordinates	2016404.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	S enantiomer
Chemical name	(S)-5-benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-ium chloride monohydrate
Formula	C13 H21 Cl N2 O2
Calculated formula	C13 H21 Cl N2 O2
SMILES	O.[Cl-].c1ccccc1C[C@H]1C(=O)N(C)C(C)(C)[NH2+]1
Title of publication	Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study
Authors of publication	Burley, Jonathan C.; Gilmour, Ryan; Prior, Timothy J.; Day, Graeme M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	1
Pages of publication	o10 - o14
a	9.6425 ± 0.0014 Å
b	7.0517 ± 0.001 Å
c	11.0895 ± 0.0016 Å
α	90°
β	105.796 ± 0.002°
γ	90°
Cell volume	725.57 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0818
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.7977 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2016404.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2016404.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016404.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016404.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016404.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2016404.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2016404.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.	2016404.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2016404.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2016404.cif