Crystallography Open Database

Information card for entry 4029493

Preview

Coordinates	4029493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 Cl2 N5
Calculated formula	C29 H23 Cl2 N5
SMILES	N1C2=C([C@@H]([C@H]([C@@H]([C@]2(n2ccccc=12)C#N)c1ccc(cc1)C)c1ccc(cc1)C)C#N)C#N.ClCCl.N1C2=C([C@H]([C@@H]([C@H]([C@@]2(n2ccccc=12)C#N)c1ccc(cc1)C)c1ccc(cc1)C)C#N)C#N.ClCCl
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	26.535 ± 0.003 Å
b	10.0033 ± 0.0013 Å
c	21.122 ± 0.003 Å
α	90°
β	107.909 ± 0.002°
γ	90°
Cell volume	5334.9 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4029493.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.	4029493.cif