1-[2-(4-硝基苯基)-4,5-二苯基-1-咪唑-1-基]丙-2-醇的晶体结构
Crystal structure of 1-[2-(4-nitro-phen-yl)-4,5-diphenyl-1-imidazol-1-yl]propan-2-ol.
作者信息
Simpson Jim, Mohamed Shaaban K, Marzouk Adel A, Abdelhamid Antar A, Albayati Mustafa R
机构信息
Department of Chemistry, University of Otago, PO Box 56, Dunedin, New Zealand.
Faculty of Science and Engineering, Health Care Division, Manchester Metropolitan University, Manchester M1 5GD, England.
出版信息
Acta Crystallogr E Crystallogr Commun. 2017 Aug 30;73(Pt 9):1398-1401. doi: 10.1107/S2056989017011057. eCollection 2017 Sep 1.
The title compound, CHNO, crystallizes with two unique but closely r.m.s. overlay fit = 0.215 Å) comparable mol-ecules (1 and 2) in the asymmetric unit of the triclinic unit cell. In molecule 1, the dihedral angles between the central imidazlole ring and the benzene-ring substituents are 42.51 (9), 45.41 (9) and 56.92 (8)°, respectively. Comparable data for molecule 2 are 39.36 (10), 34.45 (11) and 60.34 (8)°, respectively. The rings at the 2-positions carry -nitro substituents that subtend dihedral angles of 12.9 (4)° in mol-ecule 1 and 11.7 (4)° in mol-ecule 2 to their respective benzene ring planes. The imidazole rings also have propan-2-ol substituents on the 1-N atoms, which adopt extended conformations for the N-C-C-C chains. In the crystal, classical O-H⋯N hydrogen bonds combine with C-H⋯O, C-H⋯N and C-H⋯π(ring) hydrogen bonds and stack the molecules along the -axis direction.
标题化合物CHNO在三斜晶系晶胞的不对称单元中结晶，有两个独特但紧密相关（均方根偏差拟合 = 0.215 Å）的分子（1和2）。在分子1中，中心咪唑环与苯环取代基之间的二面角分别为42.51（9）、45.41（9）和56.92（8）°。分子2的可比数据分别为39.36（10）、34.45（11）和60.34（8）°。2-位的环带有硝基取代基，在分子1中与各自苯环平面的二面角为12.9（4）°，在分子2中为11.7（4）°。咪唑环在1-N原子上也有丙-2-醇取代基，N-C-C-C链呈伸展构象。在晶体中，经典的O-H⋯N氢键与C-H⋯O、C-H⋯N和C-H⋯π（环）氢键相结合，使分子沿轴方向堆积。
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