Crystallography Open Database

Information card for entry 2311969

2311968 << 2311969 >> 2311970

Preview

Coordinates	2311969.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-[(<i>Z</i>)-4-(4-Chlorobenzylidene)-5-oxo-3,4-dihydro-1<i>H</i>-imidazol-2-yl]-1-(2-hydroxyethyl)piperazin-1-ium pyridine-2-carboxylate
Formula	C22 H24 Cl N5 O4
Calculated formula	C22 H24 Cl N5 O4
SMILES	c1cc(ccc1/C=C/1N=C(NC1=O)N1CC[NH+](CC1)CCO)Cl.c1cccnc1C(=O)[O-]
Title of publication	Conformational study of (Z)-5-(4-chlorobenzylidene)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-imidazol-4(5H)-one in different environments: insight into the structural properties of bacterial efflux pump inhibitors.
Authors of publication	Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1151 - 1157
a	22.622 ± 0.0004 Å
b	7.1937 ± 0.0002 Å
c	13.5315 ± 0.0007 Å
α	90°
β	103.499 ± 0.002°
γ	90°
Cell volume	2141.23 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.064
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
246192 (current)	2019-12-26	cif/ Adding structures of 2311969, 2311970 via cif-deposit CGI script.	2311969.cif