Abstract: The crystal structure of RU60358, C20H21NO3, has been determined using X-raydiffraction to establish the configuration and stereochemistry of the molecule around theC15-C16 triple bond. The compound crystallises in the orthorhombic space group P212121, a= 7.7575, b = 11.3182, c = 21.3529å, V = 1874.80å3 and Z = 4. The structure has beenrefined to a final R = 0.068 for the observed structure factors with I ≥ 3σ (I). The refinedstructure was found to be significantly non planar. A comparative study, using the ab initiocalculations of the structure at B3LYP/6-31G** levels of theory, shows good geometricalagreement with the X-ray diffraction data. Standard deviations between the calculated andexperimental bond values have been shown to be 0.01 å and 0.5° for bond angles.Vibrational wavenumbers were obtained from a normal mode analysis using the ab initiocalculations.
This is an open access article distributed under the
Creative Commons Attribution License which permits unrestricted use, distribution,
and reproduction in any medium, provided the original work is properly cited.
Export to BibTeX
MDPI and ACS Style
Hamzaoui, F.; Chouaih, A.; Lagant, P.; Belarbi, O.; Vergoten, G. A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid. Int. J. Mol. Sci. 2006, 7, 255-265.
Hamzaoui F, Chouaih A, Lagant P, Belarbi O, Vergoten G. A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid. International Journal of Molecular Sciences. 2006; 7(8):255-265.
Hamzaoui, Fodil; Chouaih, Abdelkader; Lagant, Philippe; Belarbi, Ouassila; Vergoten, Gérard. 2006. "A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid." Int. J. Mol. Sci. 7, no. 8: 255-265.