6-甲酰基-7,8,9,11-四氢-5-吡啶并[2,1-]喹唑啉-11-酮的晶体结构、 Hirshfeld表面分析及能量框架研究
Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetra-hydro-5-pyrido[2,1-]quinazolin-11-one.
作者信息
Tojiboev Akmal, Zhurakulov Sherzod, Vinogradova Valentina, Englert Ulli, Wang Ruimin
机构信息
Arifov Institute of Ion-Plasma and Laser Technologies of Uzbekistan Academy of Sciences, 100125, Durmon Yuli St. 33, Tashkent, Uzbekistan.
S. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Mirzo Ulugbek Str. 77, 100170 Tashkent, Uzbekistan.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Jan 1;77(Pt 1):47-51. doi: 10.1107/S2056989020016059.
At 100 K, the title compound, CHNO, crystallizes in the ortho-rhom-bic space group 2 with two very similar mol-ecules in the asymmetric unit. An intra-molecular N-H⋯O hydrogen bond leads to an (6) graph-set motif in each of the mol-ecules. Inter-molecular π-π stacking and C=O⋯π inter-actions involving the aldehyde O atoms link mol-ecules into stacks parallel to [100]. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing stem from H⋯H (49.4%) and H⋯O/O⋯H (21.5%) inter-actions. Energy framework calculations reveal a significant contribution of dispersion energy. The crystal studied was refined as a two-component inversion twin.
在100 K时，标题化合物CHNO结晶于正交晶系空间群2中，不对称单元中有两个非常相似的分子。分子内的N-H⋯O氢键在每个分子中形成一个(6)图集 motif。涉及醛基O原子的分子间π-π堆积和C=O⋯π相互作用将分子连接成平行于[100]的堆叠。 Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自H⋯H（49.4%）和H⋯O/O⋯H（21.5%）相互作用。能量框架计算揭示了色散能的显著贡献。所研究的晶体被精修为两组分反演孪晶。
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