X-RAY DIFFRACTION STUDY OF 9-BROMO-3-(TRICHLOROMETHYL)-3,3A,4,5,6,7,8,9-OCTAHYDROCYCLOOCTA[C]ISOXAZOL-3-OL

X-RAY DIFFRACTION STUDY OF 9-BROMO-3-(TRICHLOROMETHYL)-3,3A,4,5,6,7,8,9-OCTAHYDROCYCLOOCTA[C]ISOXAZOL-3-OL

Silva, G. S.; Pereira, M. A.; Piovesan, L. A.; Blanco, R. F.; Flores, A. F. C.; Balliano, T. L..

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Certain compounds present an analogy with metabolic intermediates of the γ-aminobutyric acid, which suggests that after biological testing, may present some acetylcholinesterase activity modulation. In order to identify new inhibitors, some compounds previously synthesized have some specific physico-chemical properties investigated, such as those obtained by x-ray diffraction. Single crystals were obtained by slow evaporation from methanol and some characteristics of the compound are given below: Crystaline system: Orthorhombic, P 21 21 21, Z=4, a=7.7155(2)Å, b=9.0432(1) Å, c=19.8073(4) Å, Rint=0.051. In the compound forming intermolecular bonding, is represented by: O2-H2...N1 = 0.8200(0) Å, H2...N1 = 2.200(0)Å, O2...N1 = 2.977(6)Å, and the angle O2-H2...N1 = 153.00(0)° as shown in Figure. After completion of crystallochemical study sample it is possible propose a chemically consistent structural model and provide data crucial for predicting their properties.

Certain compounds present an analogy with metabolic intermediates of the γ-aminobutyric acid, which suggests that after biological testing, may present some acetylcholinesterase activity modulation. In order to identify new inhibitors, some compounds previously synthesized have some specific physico-chemical properties investigated, such as those obtained by x-ray diffraction. Single crystals were obtained by slow evaporation from methanol and some characteristics of the compound are given below: Crystaline system: Orthorhombic, P 21 21 21, Z=4, a=7.7155(2)Å, b=9.0432(1) Å, c=19.8073(4) Å, Rint=0.051. In the compound forming intermolecular bonding, is represented by: O2-H2...N1 = 0.8200(0) Å, H2...N1 = 2.200(0)Å, O2...N1 = 2.977(6)Å, and the angle O2-H2...N1 = 153.00(0)° as shown in Figure. After completion of crystallochemical study sample it is possible propose a chemically consistent structural model and provide data crucial for predicting their properties.

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DOI: 10.5151/phypro-sic100-049

Como citar:

Silva, G. S.; Pereira, M. A.; Piovesan, L. A.; Blanco, R. F.; Flores, A. F. C.; Balliano, T. L..; "X-RAY DIFFRACTION STUDY OF 9-BROMO-3-(TRICHLOROMETHYL)-3,3A,4,5,6,7,8,9-OCTAHYDROCYCLOOCTA[C]ISOXAZOL-3-OL", p-49-49. In: Proceedings of the International Symposium on Crystallography [Blucher Physics Proceedings, v.1, n.3]. São Paulo: Blucher, 2015.
ISSN 23582359, DOI 10.5151/phypro-sic100-049