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A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate.
Acta Crystallographica Section B ( IF 2.684 ) Pub Date : 2018-06-08 , DOI: 10.1107/s2052520618007023
Pablo Gaztañaga 1 , Ricardo Baggio 1 , Daniel Roberto Vega 1
Affiliation  

Herein are reported the crystal and molecular structures of the pridinol mesylate salt (C20H25NO+·CH3O3S) (I) and its monohydrated solvate form (C20H25NO+·CH3O3S·H2O) (II). A comparison of both with the already reported structure of pure pridinol [1,1‐diphenyl‐3‐piperidino‐1‐propanol, C20H25NO; Tacke et al. (1980). Chem. Ber.113, 1962–1980] is made. Molecular structures (I) and (II) are alike in bond distances and bond angles, but differ in their spatial conformation, and, more relevant still, in their hydrogen‐bonding motifs. This gives rise to quite different packing schemes, in the form of simple dimers in (I) but water‐mediated hydrogen‐bonded chains in (II). The dehydration behaviour of form (II) is highly dependent on the heating rate, with slow rates leading to a clear endothermic dehydration step, towards anhydrous (I), with subsequent melting of this latter phase. Increased heating rates result in a more unclear behaviour ending in a structural collapse (melting of the hydrated phase), at temperatures significantly lower than the melting point of the anhydrous phase. The eventual relevance of the water link in the structure of (II) is discussed in regard to this behaviour.

中文翻译:

甲磺酸普瑞地诺及其一水合物的结晶学和热学研究。

本文中报道的普立地诺甲磺酸盐(C的晶体和分子结构20 ħ 25 NO + ·CH 3 ö 3小号- )(I)和它的一水合物的溶剂化物形式(C 20 ħ 25 NO + ·CH 3 ö 3小号- ·H 2 O)(II)。将两者与已报道的纯普里地诺[1,1-二苯基-3-哌啶子基-1-丙醇,C 20 H 25 NO; Tacke等。(1980)。化学 伯 113(1962–1980)。分子结构(I)和(II)的键距和键角相似,但它们的空间构象不同,并且更重要的是它们的氢键基序。这就产生了完全不同的填充方案,形式为(I)中的简单二聚体,但(II)中为水介导的氢键链。形式(II)的脱水行为高度依赖于加热速率,缓慢的速率导致向无水(I)的清晰的吸热脱水步骤,随后该后相熔融。升高的加热速率导致更加不清楚的行为,最终导致结构崩溃(水合相熔融),而温度明显低于无水相的熔点。
更新日期:2018-06-08
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