NDLI: Structural relationships in the solid state of the anti-chagas agent (E)-phenylethenylbenzofuroxan.

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Structural relationships in the solid state of the anti-chagas agent (E)-phenylethenylbenzofuroxan.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Martins, Felipe Terra Ayala, Alejandro Pedro Porcal, Williams Cerecetto, Hugo González, Mercedes Ellena, Javier
Description	Country affiliation: Brazil Author Affiliation: Martins FT ( Instituto de Física de São Carlos, Universidade de São Paulo, CP 369, Sao Carlos, 13560-970, SP, Brazil.)
Abstract	The crystal structure and the vibrational spectrum of a potential drug for Chagas's disease treatment, the (E)-isomer of phenylethenylbenzofuroxan 1 (5(6)(E)-[(2-phenylethenyl)]benzo[1,2-c]1,2,5-oxadiazole N-oxide), are reported. In order to provide insights into structural relationships, quantum mechanical calculations were employed starting from crystal structure. These results have given theoretical support to state interesting structural features, such as the effect of some intermolecular contacts on the molecule conformation and the electronic delocalization decreasing through atoms of the benzofuroxan moiety. Furthermore, the MOGUL comparative analysis in the Cambridge Structural Database provided additional evidences on these structural behaviors of compound 1. Intermolecular contacts interfere on the intramolecular geometry, as, for instance, on the phenyl group orientation, which is twisted by 12.32(6)° from the ethenylbenzofuroxan plane. The experimental Raman spectrum of compound 1 presents unexpected frequency shift and also anomalous Raman activities. At last, the molecule skeleton deformation and the characteristic vibrational modes were correlated by matching the experimental Raman spectrum to the calculated one.
File Format	HTM / HTML
ISSN	13811991
Issue Number	4
Volume Number	14
e-ISSN	1573501X
Journal	Molecular Diversity
Language	English
Publisher	Springer
Publisher Date	2010-11-01
Publisher Place	Netherlands
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Antiprotozoal Agents Chemistry Therapeutic Use Benzoxazoles Chagas Disease Drug Therapy Cyclic N-oxides Oxadiazoles Chemical Synthesis Crystallography, X-ray Pharmacology Humans Models, Biological Models, Molecular Molecular Structure Phase Transition Spectrum Analysis, Raman Stereoisomerism Structure-activity Relationship X-ray Diffraction Evaluation Studies Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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