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The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-04-07 , DOI: 10.1107/s2052520620001249 Hanane Abouhakim 1 , Sten O Nilsson Lill 2 , Michael J Quayle 3 , Stefan T Norberg 3 , Ali Hassanpour 1 , Christopher M Pask 1
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-04-07 , DOI: 10.1107/s2052520620001249 Hanane Abouhakim 1 , Sten O Nilsson Lill 2 , Michael J Quayle 3 , Stefan T Norberg 3 , Ali Hassanpour 1 , Christopher M Pask 1
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The crystal structure of diaquabis(omeprazolate)magnesium dihydrate (DABOMD) in the solid state has been determined using single‐crystal X‐ray diffraction. Single crystals of DABOMD were obtained by slow crystallization in ethanol with water used as an antisolvent. The crystal structure shows a dihydrated salt comprising a magnesium cation coordinating two omeprazolate anions and two water molecules (W1) that are strongly bound to magnesium. In addition, two further water molecules (W2) are more weakly hydrogen‐bonded to the pyridine nitrogen atom of each omeprazolate anion. The crystal structure was utilized to estimate key material properties for DABOMD, including crystal habit and mechanical properties, which are required for improved understanding and prediction of the behaviour of particles during pharmaceutical processing such as milling. The results from the material properties calculations indicate that DABOMD exhibits a hexagonal morphology and consists of a flat slip plane through the (100) face. It can be classed as a soft material based on elastic constant calculation and exhibits a two‐dimensional hydrogen‐bonding framework. Based on the crystal structure, habit and mechanical properties, it is anticipated that DABOMD will experience large disorder accompanied by plastic deformation during milling.
中文翻译：
二水合双咪唑镁的晶体结构，形态和力学性能。
使用单晶X射线衍射测定了固态二水合双氮杂咪唑（DMBOMD）的晶体结构。DABOMD单晶是通过在乙醇中用水缓慢结晶获得的，并用作反溶剂。晶体结构显示了包含镁阳离子的二水合物盐，该镁阳离子配位了两个奥普拉唑根阴离子和两个与镁牢固结合的水分子（W 1）。此外，另外两个水分子（W2）更弱地氢键合到每个奥美唑根阴离子的吡啶氮原子上。晶体结构被用来估计DABOMD的关键材料性能，包括晶体习性和机械性能，这对于改进对药物加工（例如研磨）过程中颗粒行为的理解和预测是必需的。材料性能计算的结果表明，DABOMD具有六边形的形态，由穿过（100）面的滑动平面组成。根据弹性常数计算，它可以归类为软材料，并且具有二维氢键构架。根据晶体的结构，习性和机械性能，预计DABOMD在研磨过程中会伴随着塑性变形而出现较大的紊乱。
更新日期：2020-04-07
中文翻译：
二水合双咪唑镁的晶体结构，形态和力学性能。
使用单晶X射线衍射测定了固态二水合双氮杂咪唑（DMBOMD）的晶体结构。DABOMD单晶是通过在乙醇中用水缓慢结晶获得的，并用作反溶剂。晶体结构显示了包含镁阳离子的二水合物盐，该镁阳离子配位了两个奥普拉唑根阴离子和两个与镁牢固结合的水分子（W 1）。此外，另外两个水分子（W2）更弱地氢键合到每个奥美唑根阴离子的吡啶氮原子上。晶体结构被用来估计DABOMD的关键材料性能，包括晶体习性和机械性能，这对于改进对药物加工（例如研磨）过程中颗粒行为的理解和预测是必需的。材料性能计算的结果表明，DABOMD具有六边形的形态，由穿过（100）面的滑动平面组成。根据弹性常数计算，它可以归类为软材料，并且具有二维氢键构架。根据晶体的结构，习性和机械性能，预计DABOMD在研磨过程中会伴随着塑性变形而出现较大的紊乱。
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