Crystallography Open Database

Information card for entry 2230940

Preview

Coordinates	2230940.cif
Structure factors	2230940.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Chloro-1-[(<i>E</i>)-3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>- benzimidazol-2(3<i>H</i>)-one‒6-chloro-1-[(<i>E</i>)- 3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one (4/1)
Formula	C13 H14 Cl N3 O2
Calculated formula	C13 H14 Cl N3 O2
SMILES	CN(/C=C/C(=O)N1C(=O)N(c2c1ccc(c2)Cl)C)C
Title of publication	5-Chloro-1-[(<i>E</i>)-3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one‒6-chloro-1-[(<i>E</i>)-3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one (4/1)
Authors of publication	Dardouri, Rachida; Rodi, Yousef Kandri; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	7
Pages of publication	o1853
a	7.3145 ± 0.0002 Å
b	14.2903 ± 0.0003 Å
c	25.1512 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2628.96 ± 0.11 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	0.0854
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.2041
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181231 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/09.	2230940.cif 2230940.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230940.cif 2230940.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230940.cif 2230940.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.	2230940.cif 2230940.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230940.cif 2230940.hkl
23417	2011-08-08	hkl/ Adding Fobs data for the recently deposited coordinates from IUCr.	2230940.cif 2230940.hkl
23267	2011-08-04	../uploads/cif-deposit/cod/cif Adding structures of 2230940 via cif-deposit CGI script.	2230940.cif