Crystallography Open Database

Information card for entry 7224189

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Coordinates	7224189.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-3-(4-fluorobenzylidene)benzo[c]thiophene-1(3H)-thione
Formula	C16 H12 O S2
Calculated formula	C16 H12 O S2
SMILES	S1C(c2ccc(OC)cc2)=Cc2c(C1=S)cccc2
Title of publication	A new microwave-assisted thionation-heterocyclization process leading to benzo[c]thiophene-1(3H)-thione and 1H-isothiochromene-1-thione derivatives
Authors of publication	Giofrè, Salvatore V.; Romeo, Roberto; Mancuso, Raffaella; Cicero, Nicola; Corriero, Nicola; Chiacchio, Ugo; Romeo, Giovanni; Gabriele, Bartolo
Journal of publication	RSC Adv.
Year of publication	2016
a	3.9659 ± 0.0005 Å
b	16.3382 ± 0.0004 Å
c	20.518 ± 0.005 Å
α	90°
β	91.92 ± 0.016°
γ	90°
Cell volume	1328.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1313
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176325 (current)	2016-02-10	cif/ Adding structures of 7224188, 7224189 via cif-deposit CGI script.	7224189.cif