Crystallography Open Database

Information card for entry 2021277

2021276 << 2021277 >> 2021278

Preview

Coordinates	2021277.cif
Structure factors	2021277.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-[4-(4-Chlorobenzylidene)-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl]-1-methylpiperazin-1-ium 3-{5-[4-(diethylamino)benzylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propionate
Formula	C32 H37 Cl N6 O4 S2
Calculated formula	C32 H37 Cl N6 O4 S2
SMILES	S=C1S/C(=C\c2ccc(N(CC)CC)cc2)C(=O)N1CCC(=O)[O-].Clc1ccc(/C=C2\N=C(NC2=O)N2CC[NH+](CC2)C)cc1
Title of publication	Influence of 3-{5-[4-(diethylamino)benzylidene]rhodanine}propionic acid on the conformation of 5-(4-chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-3<i>H</i>-imidazol-4(5<i>H</i>)-one
Authors of publication	Żesławska, Ewa; Nitek, Wojciech; Tejchman, Waldemar; Handzlik, Jadwiga
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	10.937 ± 0.005 Å
b	11.384 ± 0.005 Å
c	14.488 ± 0.005 Å
α	77.45 ± 0.005°
β	81.731 ± 0.005°
γ	68.704 ± 0.005°
Cell volume	1636.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211562 (current)	2018-10-20	cif/ hkl/ Adding structures of 2021276, 2021277 via cif-deposit CGI script.	2021277.cif 2021277.hkl