A Hirshfeld Surface Analysis and Crystal Structure of 2’-[1-(2-Fluoro-Phenyl)-1H-tetrazol-5-Yl]-4-Methoxy-Biphenyl-2-Carbaldehyde

• 作者: B. C. Manjunath G. S. Lingaraju M. M. M. Abdoh M. P. Sadashiva N. K. Lokanath S. Madan Kumar
• 来源期刊: 晶体结构理论与应用(英文)
• 学科: 化学
• 关键词: Crystal Structure INTERMOLECULAR Interactions Hirshfeld Surfaces
• 年，卷（期）: 2013,（3）
• 页码范围: 124-131
• 页数: 8页
• 分类号: O6

摘要

The title compound, C21H15FN4O2 is synthesized and characterized by 1H NMR, LC-MS and finally confirmed by single crystal X-ray diffraction method. This molecule crystallizes in the monoclinic crystal system and space group P21/c, with crystal parameters a = 9.4386(5) A, b = 20.8082(1) A, c = 9.4338(6) A, β = 99.566(2)0, Z = 4 and V = 1826.98(19) A3. The mean planes of fluro-phenyl moiety makes a dihedral angle of 21.51 (7)0 with biphenyl moiety. The molecules are connected by hydrogen bonds of the type C---H...O and C---H...F. In addition, crystal structure is stabilized with π … π (exhibits intramolecular interaction) and C---O... π interactions. The intercontacts in the crystal structure are analyzed using Hirshfeld surfaces computational method.