Crystallography Open Database

Information card for entry 2311111

Preview

Coordinates	2311111.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>Z</i>)-3-(1-Benzofuran-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile
Formula	C20 H17 N O4
Calculated formula	C20 H17 N O4
SMILES	N#C/C(=C\c1oc2ccccc2c1)c1cc(OC)c(OC)c(OC)c1
Title of publication	(Z)-3-(1-Benzofuran-2-yl)-2-(3,4,5-tri-meth-oxy-phen-yl)acrylonitrile.
Authors of publication	Penthala, Narsimha Reddy; Parkin, Sean; Crooks, Peter A.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2012
Journal volume	68
Journal issue	Pt 3
Pages of publication	o731
a	28.0892 ± 0.0005 Å
b	6.9555 ± 0.0001 Å
c	20.0908 ± 0.0004 Å
α	90°
β	122.678 ± 0.001°
γ	90°
Cell volume	3303.94 ± 0.11 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1203
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
245583 (current)	2019-12-25	cif/ Adding structures of 2311111 via cif-deposit CGI script.	2311111.cif