Crystallography Open Database

Information card for entry 7202821

7202820 << 7202821 >> 7202822

Preview

Coordinates	7202821.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C14 H16 Cl N3 O5
Calculated formula	C14 H16 Cl N3 O5
SMILES	Cl(=O)(=O)(=O)[O-].O=C(Nc1c[nH+]ccc1)Nc1c(cccc1C)C
Title of publication	Oxo-anion binding by protonated (dimethylphenyl)(pyridyl)ureas
Authors of publication	Wu, Biao; Huang, Xiaojuan; Xia, Yazhao; Yang, Xiao-Juan; Janiak, Christoph
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	8
Pages of publication	676
a	11.659 ± 0.002 Å
b	12.283 ± 0.003 Å
c	21.669 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3103.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1432
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	0.85
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7202821.cif
202017	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.	7202821.cif
180359	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 7/20/28.	7202821.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 {}'	7202821.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202821.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202821.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.	7202821.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202821.cif