The structural model for the title compound, C₁₆H₁₂N₂O₂, was refined using a multipolar atom model transferred from an experimental electron‐density database. The refinement showed some improvements of crystallographic statistical indices when compared with a conventional spherical neutral‐atom refinement. The title compound adopts a half‐chair conformation. The amide N atom lies almost in the plane defined by the three neighbouring C atoms. In the crystal structure, molecules are linked by weak intermolecular C—H...O and C—H...π hydrogen bonds.

中文翻译：

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4-苯甲酰基-3,4-二氢-2H-1,4-苯并恶嗪-2-腈：使用多极性原子模型进行精制

标题化合物的结构模型C ₁₆ H ₁₂ N ₂ O ₂，是使用从实验电子密度数据库转移来的多极原子模型改进的。与常规球形中性原子精炼相比，精炼显示出晶体学统计指标的一些改进。标题化合物采用半椅构型。酰胺N原子几乎位于三个相邻的C原子所定义的平面内。在晶体结构中，分子通过弱分子间的CHH ... O和CHH ...π氢键连接。