W0141

Structural Studies of the Organic Compound C₇H₁₁ClNO₃ With Potential Biological Activities. Napolitano, H. C. A. S.¹, Santos, R. H. A.² Santos, Lourivaldo da Silva³, Freitas, Odneia⁴, ^1,2Instituto de Química de São Carlos (IQSC), USP, ^3,4Univ. Federal do Pará, Centro de Ciências Exatas e Naturais, Dept. de Química.

In this work were obtained by X-ray diffraction the structural parameters of the C₇H₁₁ClNO₃ aiming to elucidate the presence of the requirements for biological activities. The data collection was performed at room temperature using Enraf Nonius CAD4 diffractometer at IQSC/USP with MoKα radiation. The crystallographic parameters of the centrosymmetric triclinic structure are: a = 6,122(2), b = 7,546(2), c = 10,771(3) Å, α = 69,35(3), β = 75,12(3), γ = 89,01(3)^o; Z = 2, V = 448,5(2) ų, F(000) = 202; 1813 unique reflections with R_int = 0, 0546. The crystal structure was solved by direct methods and it was refined anisotropically by SHELX97 using full matrix least square on F², in the WinGX system [1]. The final model shows a disagreement parameter of 0,0674. The crystal packing is sustained by the presence of N...O2–Hⁱ (i = -x, -y, -z+2) interaction, with bond distance and angle equal to 2,808(3) Å and 153,94º, respectively. This interaction stabilizes a dimerization of the compound around the center of symmetry.

Acknowledgment: CNPq, CAPES, FAPESP

References

[1] L.J. Farrugia, J. Appl. Cryst., 1999, 32, 837-838.