5-[(5-硝基-1-吲唑-1-基)甲基]-3-苯基-4,5-二氢异恶唑的晶体结构与 Hirshfeld 表面分析

Boulhaoua Mohammed, Kansiz Sevgi, El Hafi Mohamed, Lahmidi Sanae, Dege Necmi, Benchidmi Mohammed, Mague Joel T

Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche Des Sciences des Médicaments, Pôle de Compétence Pharmacochimie, Av Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.

Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, 55139, Kurupelit, Samsun, Turkey.

Acta Crystallogr E Crystallogr Commun. 2019 Jan 1;75(Pt 1):71-74. doi: 10.1107/S2056989018017590.

In the title compound, CHNO, the indazole unit is planar to within 0.0171 (10) Å and makes dihedral angles of 6.50 (6) and 6.79 (4)°, respectively, with the nitro and pendant phenyl groups. The conformation of the oxazole ring is best described as an envelope. In the crystal, oblique stacks along the -axis direction are formed by π-π stacking inter-actions between the indazole unit and the pendant phenyl rings of adjacent mol-ecules. The stacks are linked into pairs through C-H⋯O hydrogen bonds. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (36.3%), O⋯H/H⋯O (23.4%), C⋯H/H⋯C (13.4%) and N⋯H/H⋯N (11.4%) inter-actions.

在标题化合物CHNO中，吲唑单元平面度在0.0171(10) Å以内，分别与硝基和侧链苯基形成6.50(6)°和6.79(4)°的二面角。恶唑环的构象最好描述为信封式。在晶体中，沿着轴方向的倾斜堆积是由吲唑单元与相邻分子的侧链苯环之间的π-π堆积相互作用形成的。这些堆积通过C-H⋯O氢键成对连接。 Hirshfeld表面分析和二维指纹图谱表明，对晶体堆积最重要的贡献来自H⋯H（36.3%）、O⋯H/H⋯O（23.4%）、C⋯H/H⋯C（13.4%）和N⋯H/H⋯N（11.4%）相互作用。