Crystallography Open Database

Information card for entry 4513887

Preview

Coordinates	4513887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 N O2
Calculated formula	C20 H13 N O2
SMILES	O=Cc1ccccc1c1cccc2c1oc(n2)c1ccccc1
Title of publication	Palladium-Catalyzed Regioselective C‒H Bond Arylations of Benzoxazoles and Benzothiazoles at the C7 Position
Authors of publication	Abdellaoui, Fatma; Youssef, Chiraz; Ben Ammar, Hamed; Roisnel, Thierry; Soulé, Jean-François; Doucet, Henri
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	7
Pages of publication	4248
a	11.5615 ± 0.0019 Å
b	11.966 ± 0.003 Å
c	21.75 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3009 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
184923 (current)	2016-08-05	cif/ Updating files of 4513887 Original log message: Adding full bibliography for 4513887.cif.	4513887.cif
183315	2016-06-11	cif/ Adding structures of 4513887 via cif-deposit CGI script.	4513887.cif