The Crystal and Molecular Structure of 2-(Benzothiazol-2-yl)-3-[2-ethoxycarbonyl-1-(ethoxycarbonylmethyl)pyrrol-4-yl]propenenitrile

Lokaj, J., Kettmann, V., Štetinová, J. and Kottas, P. The Crystal and Molecular Structure of 2-(Benzothiazol-2-yl)-3-[2-ethoxycarbonyl-1-(ethoxycarbonylmethyl)pyrrol-4-yl]propenenitrile Chemical Papers, Vol.56, No. 2, 2002, 127-131

Document type: Článok z časopisu / Journal Article
Collection: Chemical papers  

Author(s) Lokaj, J.
Kettmann, V.
Štetinová, J.
Kottas, P.
Title The Crystal and Molecular Structure of 2-(Benzothiazol-2-yl)-3-[2-ethoxycarbonyl-1-(ethoxycarbonylmethyl)pyrrol-4-yl]propenenitrile
Journal name Chemical Papers
Publication date 2002
Year available 2002
Volume number 56
Issue number 2
ISSN 0366-6352
Start page 127
End page 131
Place of publication Poland
Publisher Versita
Collection year 2002
Language english
Subject 290000 Engineering and Technology
290600 Chemical Engineering
Abstract/Summary The crystal and molecular structure of the title compound, C21H19N3O4S, which belongs to a broad class of nitrogen heterocycles widely used in medicinal chemistry as well as the pharmaceutical and chemical industries, was determined in order to elucidate the conformation of the substituents bonded to the pyrrole ring and the extent of π-electron delocalization. The compound crystallizes in the monoclinic space group C2/c with a = 30.266(7) Å, b = 9.403(6) Å, c = 15.881(9) Å , β = 120.35(6)º, and Z = 8. The structure was refined by the least-squares procedure to R = 0.049 for 2561 observed reflections. As indicated by the planarity of the molecule and the bond-lengths pattern, the π-electron delocalization extends over the whole molecule except for the ethoxycarbonylmethyl group. As expected, the arrangement of the benzothiazole and pyrrole moieties at the ethylenic double bond is trans.
 
 
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Created: Mon, 04 Jan 2010, 10:10:04 CET by Jana Taptičová . Detailed History