Faculty of Pharmacy, Wroclaw Medical University, Borowska 211a, 50-556 Wroclaw, Poland.
Molecules. 2022 Jan 25;27(3):790. doi: 10.3390/molecules27030790.
The geometry of dibenzoazepine analogues-typical multifunctional drugs-was investigated to find the geometrical parameters sensitive to the substitution of the central seven-membered ring. Exploration of the crystal structure database (CSD) shows that the geometrical parameter sensitive to the substitution of the carbon atom distance of the central ring not included in the aromatic rings to the plane through the carbon atoms common for the central ring and the aromatic side rings. Presence of the double bond in the central ring was reflected in its partial aromaticity expressed by the HOMED parameter. Some derivatives of 5-dibenzo[b,f]azepine with flat conformation of the central ring are characterized by mobility of the electron density comparable to the mobility in the aromatic side rings. Influence of the surrounding on the investigated compounds was confirmed by comparison of the optimized molecules and the molecules in the crystal state where the packing forces can influence the molecular geometry.
二苯并氮杂䓬类似物（典型的多功能药物）的几何形状进行了研究，以找到对中环七元环取代敏感的几何参数。对晶体结构数据库（CSD）的探索表明，对中环碳原子距离敏感的几何参数与穿过中环和芳环侧环共用碳原子的平面不包括在芳环中。中环中的双键的存在反映在通过 HOMED 参数表达的部分芳香性中。一些 5-二苯并[b,f]氮杂䓬衍生物具有中环平面构象，其电子密度的迁移性可与芳环侧链的迁移性相媲美。通过比较优化分子和晶体状态下的分子（其中包装力会影响分子几何形状），证实了周围环境对所研究化合物的影响。
