Crystallography Open Database

Information card for entry 7219508

7219507 << 7219508 >> 7219509

Preview

Structure parameters

Formula	C27 H24 N4
Calculated formula	C27 H24 N4
SMILES	N1(C(=C\C#N)\C2=C(C(c3ccccc3C#N)C#N)c3c(CC2)cccc3)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	8.972 ± 0.003 Å
b	9.172 ± 0.002 Å
c	14.034 ± 0.002 Å
α	90.632 ± 0.016°
β	105.367 ± 0.018°
γ	104.96 ± 0.02°
Cell volume	1071.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2752
Residual factor for significantly intense reflections	0.102
Weighted residual factors for significantly intense reflections	0.2142
Weighted residual factors for all reflections included in the refinement	0.302
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219508.cif
180526	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.	7219508.cif
131236	2015-02-06	cif/ Adding structures of 7219507, 7219508 via cif-deposit CGI script.	7219508.cif