标题：Synthesis and Crystal Structure of an Endothelin Receptor Antagonist Ambrisentan
作者：Wei Qun-Chao; Xu Hua-Qiang; Zhang Ling-Yu; Wang Yu-Li; Tan Chu-Bing; Zhao Gui-Long
作者机构：[Wei, Q.-C] Tianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China;[ Xu, H 更多
通讯作者地址：[Zhao, GL]Tianjin Inst Pharmaceut Res, Tianjin Key Lab Mol Design & Drug Discovery, Tianjin 300193, Peoples R China.
关键词：synthesis;crystal structure;ambrisentan;endothelin receptor antagonist
摘要：The title compound was synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal is of orthorhombic system (C22H22N2O4, M-r = 378.42), space group P2(1)2(1) with a = 6.8786(12), b = 14.259(2), c = 19.712(3) angstrom, V = 1933.5(6) angstrom(3), Z = 4, D-c = 1.300 g/cm(3), F(000) = 800, mu = 0.090 mm(-1), the final R = 0.0324 and wR = 0.0775 for 2410 observed reflections (I > 2 sigma(I)). The structure, especially the absolute configuration, of the title compound ambrisentan, an important endothelin receptor antagonist, was confirmed by single-crystal X-ray diffraction. The three aromatic rings in the lattice are basically orthogonal to one another. There is an intermolecular hydrogen bond in the crystal, which helps to further stabilize the crystal. One of the two non-classical intramolecular hydrogen bonds can help to stabilize the molecular conformation in the lattice.