Crystallography Open Database

Information card for entry 2311289

Preview

Coordinates	2311289.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[(<i>E</i>)-({2-[3-(2-{(1<i>E</i>)-[(Carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea
Formula	C19 H22 N6 O2 S2
Calculated formula	C19 H22 N6 O2 S2
SMILES	S=C(N/N=C/c1ccccc1OCCCOc1c(/C=N/NC(=S)N)cccc1)N
Title of publication	Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamo-thioyl-amino)-imino]-meth-yl}phen-oxy)prop-oxy]phen-yl}methyl-idene)amino]-thio-urea with an unknown solvate.
Authors of publication	Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 7
Pages of publication	o530 - 1
a	19.3941 ± 0.0005 Å
b	12.711 ± 0.0003 Å
c	10.145 ± 0.0003 Å
α	90°
β	103.306 ± 0.002°
γ	90°
Cell volume	2433.79 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245762 (current)	2019-12-25	cif/ Adding structures of 2311289 via cif-deposit CGI script.	2311289.cif