Molecular and Biomolecular Physics, National Institute for R&D of Isotopic and Molecular Technologies, Donat 67-103, PO 5 Box 700, 400293 Cluj-Napoca, Romania.
Mass Spectrometry, Chromatography and Applied Physics, National Institute for R&D of Isotopic and Molecular Technologies, Donat 67-103, PO 5 Box 700, 400293 Cluj-Napoca, Romania.
Acta Crystallogr C Struct Chem. 2022 Apr 1;78(Pt 4):240-249. doi: 10.1107/S2053229622002984. Epub 2022 Mar 25.
Seven solvates of the angiotensin II receptor blocker agent olmesartan (CHNO), namely, the methanol (CHNO·CHO), ethanol (CHNO·CHO), isopropanol (CHNO·CHO), isobutanol (CHNO·CHO), 2-ethoxyethanol (CHNO·CHO), chloroform (CHNO·CHCl) and acetonitrile (CHNO·CHN) solvates, were successfully obtained. The crystal structures were determined using the single-crystal X-ray diffraction technique and the structural features are described, each solvate containing one molecule of olmesartan and one of solvent in the asymmetric unit. The samples were also analyzed by powder X-ray diffraction. Total lattice energies and binding energies between the olmesartan and solvent molecules were evaluated, which can be partitioned into electrostatic, polarization, dispersion and repulsion components. Hirshfeld and fingerprint plot analysis was performed to highlight the intermolecular contacts. Hydrogen bonding and supramolecular arrangements were comparatively studied for the seven solvates.
成功获得了血管紧张素 II 受体阻滞剂奥美沙坦（CHNO）的七种溶剂化物，分别为甲醇（CHNO·CHO）、乙醇（CHNO·CHO）、异丙醇（CHNO·CHO）、异丁醇（CHNO·CHO）、2-乙氧基乙醇（CHNO·CHO）、氯仿（CHNO·CHCl）和乙腈（CHNO·CHN）溶剂化物。使用单晶 X 射线衍射技术确定了晶体结构，并描述了结构特征，每个溶剂化物在不对称单元中都包含一个奥美沙坦分子和一个溶剂分子。还对样品进行了粉末 X 射线衍射分析。评估了奥美沙坦和溶剂分子之间的总晶格能和结合能，这些能量可分为静电、极化、色散和排斥分量。进行了 Hirshfeld 和指纹图分析，以突出分子间接触。比较研究了七种溶剂化物中的氢键和超分子排列。
