Crystallography Open Database

Information card for entry 2225386

Preview

Coordinates	2225386.cif
Structure factors	2225386.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-nitrobenzoate
Formula	C13 H12 N4 O6
Calculated formula	C13 H12 N4 O6
SMILES	O(C(=O)c1c(N(=O)=O)cccc1)CCn1c(ncc1N(=O)=O)C
Title of publication	2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-nitrobenzoate
Authors of publication	Khan, Sher Bahadar; Anis, Itrat; Singh, Kuldip; Shah, Muhammad Raza
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	o548
a	15.392 ± 0.008 Å
b	8.605 ± 0.004 Å
c	10.968 ± 0.005 Å
α	90°
β	106.576 ± 0.009°
γ	90°
Cell volume	1392.3 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2225386.cif 2225386.hkl
181174	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/53.	2225386.cif 2225386.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225386.cif 2225386.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225386.cif 2225386.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225386.cif 2225386.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225386.cif 2225386.hkl
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).	2225386.cif 2225386.hkl
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.	2225386.cif 2225386.hkl
1088	2010-04-11	hkl/ Adding Fobs tada for the recent IUCr data deposition.	2225386.cif 2225386.hkl
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	2225386.cif