4-溴-6-苯基-6,7-二氢-5-呋喃并[2,3 -]异吲哚-5-酮的晶体结构与 Hirshfeld 表面分析

Alekseeva Kseniia A, Grigoriev Mikhail S, Kolesnik Irina A, Murshudlu Narmin A, Hasanov Khudayar I, Nazarova Roya Z, Akkurt Mehmet, Manahelohe Gizachew Mulugeta

RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.

Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninsky prosp. 31, bld. 4, 119071, Moscow, Russian Federation.

Acta Crystallogr E Crystallogr Commun. 2025 Aug 15;81(Pt 9):844-848. doi: 10.1107/S2056989025007170. eCollection 2025 Sep 1.

The title mol-ecule, CHBrNO, is essentially planar (r.m.s. deviation = 0.004 Å). In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯Br hydrogen bonds, forming ribbons along the -axis direction. Furthermore, π-π inter-actions cause the mol-ecules to form ribbons along the [1 0 ] and [1 0 10] directions [centroid-to-centroid distances = 3.703 (3), 3.734 (3), 3.703 (3), and 3.734 (3) Å]. According to a Hirshfeld surface analysis, H⋯H (33.8%), O⋯H/H⋯O (15.1%), C⋯H/H⋯C (14.6%), Br⋯H/H⋯Br (13.8%), and C⋯C (11.9%) inter-actions are the main contributors to the crystal packing.

标题分子CHBrNO基本呈平面状（均方根偏差 = 0.004 Å）。在晶体中，分子通过C—H⋯O和C—H⋯Br氢键相连，沿轴方向形成带状结构。此外，π-π相互作用使分子沿[1 0 ]和[1 0 10]方向形成带状结构[质心到质心距离 = 3.703 (3)、3.734 (3)、3.703 (3)和3.734 (3) Å]。根据 Hirshfeld 表面分析，H⋯H（33.8%）、O⋯H/H⋯O（15.1%）、C⋯H/H⋯C（14.6%）、Br⋯H/H⋯Br（13.8%）和C⋯C（11.9%）相互作用是晶体堆积的主要贡献因素。