X-ray crystal structure of betulin-DMSO solvate

Boryczka S.; Michalik E.; Jastrzebska M.; Kusz J.; Zubko M.; B?benek E.

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X-ray crystal structure of betulin-DMSO solvate

机译：Betulin-DMSO溶剂化物的X射线晶体结构

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Betulin is a lupane triterpenoid [lup-20(29)-ene-3β,28-diol, C _(30)H _(50)O _2] showing high biological activity. This activity is supposed to be strongly affected by the molecular structure of its polymorphic forms. Different solvate polymorphic forms of betulin have aroused increasing interest as the possible anticancer agents of natural origin. X-ray diffraction was used to investigate crystal structure of (1:1) betulin-DMSO solvate. Title compound crystallizes in the orthorhombic P2 _12 _12 _1 space group. Unit cell parameters are as follows: a = 7.0006(2) ?, b = 12.1623(3) ?, c = 33.6991(8) ?, Z = 4. Crystal packing and selected geometric parameters are described. It has been found that the hydrogen bonding and the dipole-dipole interaction between DMSO molecules play the major role in the formation of the crystal structure.

机译：桦木蛋白是一种卢潘三萜类化合物[lup-20（29）-ene-3β，28-diol，C _（30）H _（50）O _2]，具有很高的生物活性。据推测，该活性受其多晶型形式的分子结构的强烈影响。白藜芦醇的不同溶剂化物多晶型形式作为天然来源的可能的抗癌剂引起了越来越多的兴趣。用X射线衍射研究（1：1）桦木酚-DMSO溶剂化物的晶体结构。标题化合物在正交P2 _12 _12 _1空间组中结晶。晶胞参数如下：a ＝ 7.0006（2）δ，b ＝ 12.1623（3）δ，c ＝ 33.6991（8）δ，Z ＝ 4。描述了晶体堆积和选择的几何参数。已经发现，DMSO分子之间的氢键和偶极-偶极相互作用在晶体结构的形成中起主要作用。

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《Journal of chemical crystallography》 |2012年第4期|共7页
作者
Boryczka S.; Michalik E.; Jastrzebska M.; Kusz J.; Zubko M.; B?benek E.;
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正文语种 eng
中图分类晶体学;
关键词
Betulin; DMSO; Hydrogen bonds; Polymorphism; X-ray crystal structure;

机译：桦木;DMSO;氢键;多态性;X射线晶体结构;

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X-ray crystal structure of betulin-DMSO solvate

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