Crystallography Open Database

Information card for entry 2005597

2005596 << 2005597 >> 2005598

Preview

Coordinates	2005597.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[2-thione-3(N)-[9'(2''-methoxy-6''-chloro)acridinyl]-5-[2'-(di ethylamino)ethylthio]]-1,3,4-thiadiazole
Formula	C22 H23 Cl N4 O S3
Calculated formula	C22 H23 Cl N4 O S3
SMILES	Clc1ccc2c(c3cc(ccc3nc2c1)OC)N1C(=S)SC(SCCN(CC)CC)=N1
Title of publication	A Potential Antiprotozoal Drug Containing Acridine and Thiadiazole Moieties
Authors of publication	Karolak-Wojciechowska, J.; Mrozek, A.; Amiel, P.; Brouant, P.; Barbe, J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	11
Pages of publication	2939 - 2941
a	20.977 ± 0.004 Å
b	8.943 ± 0.002 Å
c	25.504 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4784.5 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0978
Residual factor for significantly intense reflections	0.064
Weighted residual factors for all reflections	0.209
Weighted residual factors for significantly intense reflections	0.1745
Goodness-of-fit parameter for all reflections	1.043
Goodness-of-fit parameter for significantly intense reflections	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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