Crystallography Open Database

Information card for entry 2238616

Preview

Coordinates	2238616.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-{(<i>E</i>)-[2-(Pyridin-3-ylcarbonyl)hydrazinylidene]methyl}phenyl acetate
Formula	C15 H13 N3 O3
Calculated formula	C15 H13 N3 O3
SMILES	CC(=O)Oc1ccc(cc1)/C=N/NC(=O)c1cccnc1
Title of publication	4-{(<i>E</i>)-[2-(Pyridin-3-ylcarbonyl)hydrazinylidene]methyl}phenyl acetate
Authors of publication	Datta, Riya; Ramya, V.; Sithambaresan, M.; Kurup, M. R. Prathapachandra
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1549
a	16.347 ± 0.004 Å
b	5.0859 ± 0.001 Å
c	18.408 ± 0.005 Å
α	90°
β	115.311 ± 0.009°
γ	90°
Cell volume	1383.5 ± 0.6 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	0.0757
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238616.cif
89556	2013-11-06	cif/ Adding structures of 2238616 via cif-deposit CGI script.	2238616.cif