Crystallography Open Database

Information card for entry 7155363

Preview

Coordinates	7155363.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-(5-Cyano-1<i>H</i>-indol-1-yl)indolo[2,1-<i>a</i>]isoquinoline-10-carbonitrile
Formula	C26 H14 N4
Calculated formula	C26 H14 N4
SMILES	n12c3c(cc1c1ccccc1cc2n1ccc2cc(ccc12)C#N)cc(cc3)C#N
Title of publication	New one-pot synthesis of N-fused isoquinoline derivatives by palladium-catalyzed C-H arylation: potent inhibitors of nucleotide pyrophosphatase-1 and -3.
Authors of publication	Ausekle, Elina; Ejaz, Syeda Abida; Khan, Shafi Ullah; Ehlers, Peter; Villinger, Alexander; Lecka, Joanna; Sévigny, Jean; Iqbal, Jamshed; Langer, Peter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	48
Pages of publication	11402 - 11414
a	17.1553 ± 0.0007 Å
b	11.3125 ± 0.0004 Å
c	19.1705 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3720.4 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
190257 (current)	2017-01-09	cif/ Updating files of 7155363 Original log message: Adding full bibliography for 7155363.cif.	7155363.cif
188453	2016-11-15	cif/ Adding structures of 7155363 via cif-deposit CGI script.	7155363.cif