Crystallography Open Database

Information card for entry 1543963

Preview

Coordinates	1543963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 N S
Calculated formula	C18 H11 N S
SMILES	N#Cc1cccc2c1c1ccccc1c1c2sc(c1)C
Title of publication	Short Synthesis of Sulfur Analogues of Polyaromatic Hydrocarbons through Three Palladium-Catalyzed C-H Bond Arylations.
Authors of publication	Hagui, Wided; Besbes, Néji; Srasra, Ezzeddine; Roisnel, Thierry; Soulé, Jean-François; Doucet, Henri
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4182 - 4185
a	6.9955 ± 0.0012 Å
b	14.118 ± 0.002 Å
c	12.822 ± 0.002 Å
α	90°
β	98.536 ± 0.007°
γ	90°
Cell volume	1252.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1092
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation probe	x-ray
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
187983 (current)	2016-11-06	cif/ Updating files of 1543963 Original log message: Adding full bibliography for 1543963.cif.	1543963.cif
185967	2016-08-24	cif/ Adding structures of 1543963 via cif-deposit CGI script.	1543963.cif