Benzoimidazole compound has been synthesized and structurally characterized by single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The title compound C23 H14 N2 crystallizes in the Orthorhombic crystal system with the crystallographic space group of Pna21 with cell parameters a = 9.4472(5)Å, b=9.0556(5)Å, c=18.3755(11)Å, V=1572.03(15)Å3 and Z=4. The structure exhibits various intra and intermolecular interactions of the type N-H...N. Molecular docking studies of benzoimidazole compound have been executed with Cancer Osaka Thyroid kinease target protein which shows high binding affinity. In addition to this, Hirshfeld surface computational analysis have been carried out to analysis the hydrogen bond interaction. The major intermolecular contacts contributing to the Hirshfeld surface are H...H, H...N and H...C, respectively.

中文翻译：

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2-(4,6-dihydropyren-3-yl)-1H-benzodimidazole 的晶体结构测定、分子建模和表面分析研究

苯并咪唑化合物已被合成并通过单晶 X 射线衍射研究、分子对接和 Hirshfeld 表面分析对其结构进行了表征。标题化合物 C23 H14 N2 在正交晶系中结晶，晶体空间群为 Pna21，晶胞参数 a = 9.4472(5)Å, b=9.0556(5)Å, c=18.3755(11)Å, V=1572.03( 15)Å3 且 Z=4。该结构表现出各种 NH...N 类型的分子内和分子间相互作用。苯并咪唑化合物的分子对接研究已与显示出高结合亲和力的癌症大阪甲状腺激酶靶蛋白进行了研究。除此之外，还进行了 Hirshfeld 表面计算分析以分析氢键相互作用。对 Hirshfeld 表面有贡献的主要分子间接触是 H...H、H...N 和 H...C，