Structure determination of L-arabinitol by powder X-ray diffraction.

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI:10.1107/S0108768112019994

Patrick Derollez, Yannick Guinet, Frédéric Affouard, Florence Danède, Laurent Carpentier, Alain Hédoux

引用次数: 9

Abstract

Powder X-ray diffraction patterns of the commercial phase of L-arabinitol were recorded with a laboratory diffractometer. The starting structural model was found by a Monte-Carlo simulated annealing method. The final structure was obtained through Rietveld refinements with soft restraints on the interatomic bond lengths and bond angles. H atoms of hydroxyl groups were localized by minimization of the crystalline energy. The cell is triclinic with the space group P1 and contains two molecules. The crystalline cohesion is achieved by an important network of O-H···O hydrogen bonds.

查看原文本刊更多论文

粉末x射线衍射法测定l -阿拉伯糖醇的结构。

用实验室衍射仪记录了l -阿拉伯糖醇商品相的粉末x射线衍射图。采用蒙特卡罗模拟退火法建立了初始结构模型。最终结构是通过Rietveld细化得到的，对原子间键长和键角有软约束。羟基上的H原子通过最小化晶体能量被定位。细胞呈三斜状，空间群为P1，包含两个分子。晶体内聚是由一个重要的O- h···O氢键网络实现的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.