Crystallography Open Database

Information card for entry 2244062

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Coordinates	2244062.cif
Original IUCr paper	HTML

Structure parameters

Common name	PRAAQ
Chemical name	1-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea
Formula	C18 H14 N2 O3 S
Calculated formula	C18 H14 N2 O3 S
SMILES	S=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1)NC(=O)CC
Title of publication	Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea
Authors of publication	Ifeanyieze, Kenechukwu J.; Ayiya, Bikimi B.; Okpareke, Obinna C.; Groutso, Tatiana V.; Asegbeloyin, Jonnie N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	4
a	7.3003 ± 0.0001 Å
b	18.9557 ± 0.0003 Å
c	21.9045 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3031.2 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0506
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274094 (current)	2022-03-30	cif/ Adding structures of 2244062 via cif-deposit CGI script.	2244062.cif