Molecular structure of 5-chloro-2-[p-t-butylphenyl]benzoxazole : Relation between structure and antimicrobial activity of 2,5-disubstituted benzoxazoles

• Autorzy: Mrozek A. , Trzeźwińska H. , Karolak-Wojciechowska J.
• Języki publikacji: EN

Abstrakty

EN

As part of our investigation on antimicrobial agents, the structure of 5-chloro-2[p-t-butylophenyl]benzoxazole is reported: C17h16ClNO, mol.mass 285.77, monoclinic, space group: C2/c; a=32.164(6) A, b=6.756(1) A, c=13.710(3) A; b=92.73(3)0, V=2975.8(10) A3; d=1.276 g cm-3; Z=8; F(000)=1200; m(CuKa)=2.219 mm-1. Final R=0.0658 for 2621 reflections with F>4s(F). Final atomic coordinates for this 2,5-disubstitued benzoxazole were used as a starting point in molecular modeling of remaining 32 derivatives eearched as antimicrobial agents. Electronic parameters calculated with quantum chemistry methods and classical Hansch's constants were applied in searching for structure-activity correlation. It was established that geometrical parameters (area and volume) and LUMO energy values seem to be most important for the activity.

Słowa kluczowe

EN

molecular structure; semiempirical calculations; bond lenght; biological activity

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1999
• Tom: vol. 73 nr 4
• Strony: 625--633

Twórcy

autor

Mrozek A.

autor

Trzeźwińska H.

autor

Karolak-Wojciechowska J.

• Instytut Chemii Politechnika Łódzka ul. Żwirki 36 90-924 Łódź