Crystallography Open Database

Information card for entry 1517706

Preview

Coordinates	1517706.cif

Structure parameters

Formula	C8 H15 Cl N4 O3
Calculated formula	C8 H15 Cl N4 O3
SMILES	[Cl-].[nH+]1cccc(c1)/C(=N/NC(=O)N)C.O.O
Title of publication	Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
Authors of publication	Bozidar Cobeljic; Andrej Pevec; Iztok Turel; Marcel Swart; Dragana Mitic; Marina Milenkovic; Ivanka Markovic; Maja Jovanovic; Dusan Sladic; Marko Jeremic; Katarina Andelkovic
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	5 - 12
a	6.6772 ± 0.0003 Å
b	8.9768 ± 0.0003 Å
c	11.07 ± 0.0005 Å
α	113.504 ± 0.002°
β	94.574 ± 0.003°
γ	100.428 ± 0.003°
Cell volume	589.88 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517706.cif
123762	2014-09-12	cif/ Adding structures of 1517706 via cif-deposit CGI script.	1517706.cif