Crystallography Open Database

Information card for entry 4029488

Preview

Coordinates	4029488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 N4 O0
Calculated formula	C31 H23 N4
SMILES	c1(c(c2ccc(cc2)C)c2c([nH]c(c2C#N)N)c(c2ccc(C)cc2)c1C#N)c1ccc(cc1)C
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	11.3527 ± 0.0011 Å
b	13.0321 ± 0.0013 Å
c	17.9267 ± 0.0018 Å
α	90°
β	96.385 ± 0.001°
γ	90°
Cell volume	2635.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178473 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029488.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.	4029488.cif