Shahobiddin_ 21.06.2013

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Sobir Yunusov Institute of the Chemistry of the Plant Substances Academy of Sciences of the Republic Uzbekistan E-mail: [email protected] Shahobiddin Adizov 1 THE CRYSTAL STRUCTURE 4-N-METHYL-12-HYDROXYCURARINE The Zürich School of Crystallography University of Zürich June 21, 2013

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2 INTRODUCTION ди Plants containing fluorocurarine class alkaloids possess high biological activity and have therefore been widely used as healing agents in traditional medicine ( Such as antiarrhythmic properties, toothache, stimulates respiration …). Examples are the plants Vinca major, Vinca herbacea Waldst. et Kit. and Vinca erecta. The title compound was isolate d from the chloroform fraction of the plant Vinca erecta and its structure was determined at room temperature at our institute. As results shows, the high solvent disorder was observed in the structure. Another structure determination has been done in ZSC at low temperature. The structure determination at ZSC could not resolve the disorder but gave some insight in to the hydrogen bonding scheme.

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3 structure determination at our institute. (room temperature) structure determination at ZSC (-90 °C, or 183 K)

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Structure determination 4 Data quality is not too good: R int = 9.1%, <I/ϭ(I)> <3 at ϴ > 20° Highly disordered solvent in channels along c could be modeled only partly: R 1 =11% Space Group: P6 5 22 (P6 1 22); Crystal system: Hexoganal; Flack parameter: -1(3) absolute configuration could not be determined Projection along c

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Symmetrical H-bond connecting the two phenol groups: O2 ··· O2’ 2.401Å Hydrogen on a twofold rotation axes No space for H at N1 and asymmetrical N—C bond length suggest negative charge probably delocalized over N1 ··· O1 Overall ½ negative charge per molecule compensated by disordered hydronium/water oxygen (O4)? O2···O4 distance of 2.75 Å typical for distance between hydronium and phenol oxygen atoms 2.75 2.401 1.437 1.361 Structure features 5

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THANK YOU FOR YOUR ATTENTION  6 6