Crystallography Open Database

Information card for entry 7219507

7219506 << 7219507 >> 7219508

Preview

Coordinates	7219507.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	indene
Chemical name	1-(2-Cyano-phenyl)-3-piperidine-1-yl-4,5-dihydro-1H-benz[e]indene-1,2-dicarbonitrile
Formula	C27 H22 N4
Calculated formula	C27 H22 N4
SMILES	N1(C2=C(C(c3ccccc3C#N)(C3=C2CCc2c3cccc2)C#N)C#N)CCCCC1
Title of publication	Precursor directed regioselective synthesis of partially reduced benzo[e]indene through oxidative cyclization and benzo[h]quinolines
Authors of publication	Pratap, Ramendra; Singh, Surjeet; Panwar, Rahul; Yadav, Pratik; Althagafi, Ismail; Sahu, Satya Narayan
Journal of publication	RSC Adv.
Year of publication	2015
a	9.144 ± 0.0005 Å
b	10.7523 ± 0.0006 Å
c	12.0332 ± 0.0007 Å
α	66.569 ± 0.005°
β	88.615 ± 0.005°
γ	88.295 ± 0.005°
Cell volume	1084.96 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219507.cif
131236	2015-02-06	cif/ Adding structures of 7219507, 7219508 via cif-deposit CGI script.	7219507.cif