Crystallography Open Database

Information card for entry 2311970

2311969 << 2311970 >> 2311971

Preview

Coordinates	2311970.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 2-(4-nitrophenyl)acetate
Formula	C24 H26 Cl N5 O6
Calculated formula	C24 H26 Cl N5 O6
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	7.8667 ± 0.0004 Å
b	11.9015 ± 0.0007 Å
c	14.4406 ± 0.0009 Å
α	66.859 ± 0.006°
β	85.085 ± 0.004°
γ	81.332 ± 0.005°
Cell volume	1228.51 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	2311970.cif