Crystallography Open Database

Information card for entry 7158184

Preview

Coordinates	7158184.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(5-fluoro-2-(p-tolyl)-1H-indol-3-yl)ethene-1,1,2-tricarbonitrile
Formula	C20 H11 F N4
Calculated formula	C20 H11 F N4
SMILES	Fc1cc2c(C(=C(C#N)C#N)C#N)c([nH]c2cc1)c1ccc(cc1)C
Title of publication	An expedient route to tricyanovinylindoles and indolylmaleimides from o-alkynylanilines utilising DMSO as a one-carbon synthon.
Authors of publication	Chakraborty, Nikita; Dahiya, Anjali; Rakshit, Amitava; Modi, Anju; Patel, Bhisma K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	31
Pages of publication	6847 - 6857
a	11.4106 ± 0.0007 Å
b	14.3958 ± 0.0014 Å
c	9.9664 ± 0.0005 Å
α	90°
β	94.167 ± 0.006°
γ	90°
Cell volume	1632.8 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1181
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
268955 (current)	2021-09-06	cif/ Updating files of 7158184 Original log message: Adding full bibliography for 7158184.cif.	7158184.cif
267691	2021-07-22	cif/ Adding structures of 7158184 via cif-deposit CGI script.	7158184.cif