A high‐resolution single‐crystal X‐ray diffraction study of abiraterone acetate (1) has been carried out. The charge density distribution in the crystal of this anticancer drug is reconstructed from experimental data. The nature and the contributions of various intermolecular interactions to the total crystal energy are studied by means of the quantum theory `Atoms‐in‐Molecules', a non‐covalent interactions method and energy framework plots. In general, dispersion C—H…H—C and C—H…π interactions play the main role in crystal packing of 1. The Voronoi tessellation analysis of 1 confirmed that contribution of hydrophobic and hydrophilic interactions to the molecular surface is close to their contribution to the total crystal energy. Similar analysis of abiraterone complexes with the cytochrome P450 family demonstrated that contribution of the C—H…H—C and C—H…π interactions to the molecular surface of the drug remains unchanged to fit the binding pocket, despite the presence of water and heme molecules, and hydrophilic groups within the pocket.

中文翻译：

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乙酸阿比特龙酯的电荷密度分析

醋酸阿比特龙酯（1）的高分辨率单晶X射线衍射研究已经进行。该抗癌药晶体中的电荷密度分布是根据实验数据重建的。借助量子理论“分子中的原子”，非共价相互作用方法和能级图，研究了各种分子间相互作用对晶体总能量的性质和贡献。通常，色散CH-HC和CH-π相互作用在1的晶体堆积中起主要作用。的沃罗努瓦剖分分析1证实疏水和亲水相互作用对分子表面的贡献接近于它们对总晶体能量的贡献。对阿比特龙复合物与细胞色素P450家族的相似分析表明，尽管存在水和血红素分子和口袋中的亲水基团。