Crystallography Open Database

Information card for entry 4029489

Preview

Coordinates	4029489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 N4
Calculated formula	C27 H18 N4
SMILES	n1c2c(c(c(c(c3ccc(cc3)C)c2n2ccccc12)c1ccc(cc1)C)C#N)C#N
Title of publication	One-step synthesis of pyrido[1,2-a]benzimidazole derivatives by a novel multicomponent reaction of chloroacetonitrile, malononitrile, aromatic aldehyde, and pyridine.
Authors of publication	Yan, Chao Guo; Wang, Qi Fang; Song, Xiao Kai; Sun, Jing
Journal of publication	The Journal of organic chemistry
Year of publication	2009
Journal volume	74
Journal issue	2
Pages of publication	710 - 718
a	10.454 ± 0.002 Å
b	10.645 ± 0.002 Å
c	10.66 ± 0.002 Å
α	83.442 ± 0.002°
β	64.256 ± 0.002°
γ	85.419 ± 0.002°
Cell volume	1060.9 ± 0.3 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	0.0871
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4029489.cif
114791	2014-05-29	cif/ Adding structures of 4029486, 4029487, 4029488, 4029489, 4029490, 4029491, 4029492, 4029493, 4029494, 4029495, 4029496, 4029497, 4029498, 4029499 via cif-deposit CGI script.	4029489.cif