Crystallography Open Database

Information card for entry 7117770

Preview

Coordinates	7117770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N2 O
Calculated formula	C22 H15 Cl N2 O
SMILES	Clc1ccc(c2n(C(=O)/C=C/c3ccccc3)c3c(n2)cccc3)cc1
Title of publication	1-[(2E)-3-Phenylprop-2-enoyl]-1H-benzimidazoles as anticancer agents: synthesis, crystal structure analysis and binding studies of the most potent anticancer molecule with serum albumin
Authors of publication	Kalalbandi, Veerendra Kumar A.; Seetharamappa, J.
Journal of publication	Med. Chem. Commun.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	1942
a	13.5275 ± 0.001 Å
b	7.5746 ± 0.0005 Å
c	18.3908 ± 0.0011 Å
α	90°
β	111.098 ± 0.002°
γ	90°
Cell volume	1758.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117770.cif
171291	2015-12-09	cif/ Updating files of 7117770 Original log message: Adding full bibliography for 7117770.cif.	7117770.cif
155191	2015-09-08	cif/ Adding structures of 7117770 via cif-deposit CGI script.	7117770.cif