Crystallography Open Database

Information card for entry 7204991

7204990 << 7204991 >> 7204992

Preview

Coordinates	7204991.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C23 H20 N2 O4
Calculated formula	C23 H20 N2 O4
SMILES	c1ccccc1[C@@H]1COC(=O)N1[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1
Title of publication	4-Phenyloxazolidin-2-ones and isoindolin-1-ones: chiral auxiliaries for Diels‒Alder reactions of N-substituted 1,3-dienes
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2002
Journal issue	1
Pages of publication	69
a	9.6451 ± 0.0007 Å
b	9.5458 ± 0.0007 Å
c	9.9442 ± 0.0008 Å
α	90°
β	99.358 ± 0.002°
γ	90°
Cell volume	903.38 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7204991.cif
180380	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/49.	7204991.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7204991.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204991.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204991.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.	7204991.cif
4027	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 7204991 via cif-deposit CGI script.	7204991.cif