Crystallography Open Database

Information card for entry 1517707

Preview

Coordinates	1517707.cif

Structure parameters

Formula	C10 H16 Cl N3 O3
Calculated formula	C10 H16 Cl N3 O3
SMILES	[Cl-].O(C(=O)N/N=C(c1c[nH+]ccc1)\C)CC.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	4.7804 ± 0.0002 Å
b	9.9478 ± 0.0003 Å
c	26.2508 ± 0.001 Å
α	90°
β	93.338 ± 0.003°
γ	90°
Cell volume	1246.22 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0507
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1517707.cif
123763	2014-09-12	cif/ Adding structures of 1517707 via cif-deposit CGI script.	1517707.cif