Crystallography Open Database

Information card for entry 2311840

Preview

Coordinates	2311840.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Ethylsulfanyl-7-(furan-2-yl)-4-(thiophen-2-yl)pyrazolo[1,5-<i>a</i>][1,3,5]triazine
Formula	C15 H12 N4 O S2
Calculated formula	C15 H12 N4 O S2
Title of publication	2-Ethylsulfanyl-7-(furan-2-yl)-4-(thiophen-2-yl)pyrazolo[1,5-a][1,3,5]triazine: π-stacked chains of hydrogen-bonded R2(2)(10) dimers.
Authors of publication	Insuasty, Henry; Insuasty, Braulio; Castro, Edison; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	908 - 911
a	7.4999 ± 0.0004 Å
b	8.8965 ± 0.0005 Å
c	11.2806 ± 0.0009 Å
α	83.338 ± 0.006°
β	73.354 ± 0.005°
γ	86.406 ± 0.006°
Cell volume	715.92 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.111
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
246131 (current)	2019-12-26	cif/ Adding structures of 2311840 via cif-deposit CGI script.	2311840.cif