TY - JOUR
T1 - Synthesis, crystal structure analysis, small cluster geometries and energy study of (E)-Ethyl-4-(2-(thiofen-2-ylmethylene)hydrazinyl)benzoate
AU - Morales-Toyo, Miguel
AU - Alvarado, Ysaías J.
AU - Restrepo, Jelen
AU - Seijas, Luis
AU - Atencio, Reinaldo
AU - Bruno-Colmenarez, Julia
N1 - Funding Information:
Acknowledgments The authors thank Fondo Nacional de Ciencia, Tecnología e Innovación (FONACIT Proyecto de apoyo a Gru-pos No. G-2005000403) and grant LOCTI-2007-0003, Instituto Zuliano de Investigaciones Tecnológicas (INZIT), CONDES-LUZ, and Petroregional del Lago S. A. (PERLA) for partial financial support of this work, and to Prof. Graciela Diaz de Delgado for helpful discussions.
PY - 2013/10
Y1 - 2013/10
N2 - Derivatives hydrazone are attributed interesting pharmacological properties. The compound under study (E)-ethyl 4-(2-(thiofen-2-ylmethylene) hydrazinyl)benzoate (1), crystallized from ethanol as translucent light yellow thin plates. They are monoclinic, space group P21/c, with unit cell parameters a = 8.846(6), b = 20.734(14), c = 7.583(5) Å, β = 95.743(13), V = 1383.8(16) Å3. Three hydrogen bonds and two intermolecular π-interaction perpendiculars to the hydrogen bonds patterns are observed in the crystal structure. A detailed description of these interactions will be presented. Also, semiempirical calculations (PM6) show the formation in the gas phase of a supramolecular chain, emulating the C(8) graph set seen in the crystal structure of the compound. Graphical Abstract: The synthesis and crystal structure of the title compound, C14H 14N2O2S, is reported.[Figure not available: see fulltext.]
AB - Derivatives hydrazone are attributed interesting pharmacological properties. The compound under study (E)-ethyl 4-(2-(thiofen-2-ylmethylene) hydrazinyl)benzoate (1), crystallized from ethanol as translucent light yellow thin plates. They are monoclinic, space group P21/c, with unit cell parameters a = 8.846(6), b = 20.734(14), c = 7.583(5) Å, β = 95.743(13), V = 1383.8(16) Å3. Three hydrogen bonds and two intermolecular π-interaction perpendiculars to the hydrogen bonds patterns are observed in the crystal structure. A detailed description of these interactions will be presented. Also, semiempirical calculations (PM6) show the formation in the gas phase of a supramolecular chain, emulating the C(8) graph set seen in the crystal structure of the compound. Graphical Abstract: The synthesis and crystal structure of the title compound, C14H 14N2O2S, is reported.[Figure not available: see fulltext.]
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U2 - 10.1007/s10870-013-0455-5
DO - 10.1007/s10870-013-0455-5
M3 - Article
AN - SCOPUS:84885189883
SN - 1074-1542
VL - 43
SP - 544
EP - 549
JO - Journal of Chemical Crystallography
JF - Journal of Chemical Crystallography
IS - 10
ER -