Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one
Akmaljon TojiboevArifov Institute of Ion-Plasma and Laser Technologies of Uzbekistan Academy of Sciences, 100125, Durmon Yuli St. 33, Tashkent, UzbekistanSherzod ZhurakulovNational University of Uzbekistan named after Mirzo Ulugbek, 100174, University Str. 4, Olmazor District, Tashkent, UzbekistanВалентина И. ВиноградоваS. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Mirzo Ulugbek Str. 77, 100170 Tashkent, UzbekistanUlli EnglertInstitute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, GermanyRuimin WangInstitute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany
ABI
Abstract
At 100 K, the title compound, C 13 H 12 N 2 O 2 , crystallizes in the orthorhombic space group Pna 2 1 with two very similar molecules in the asymmetric unit. An intramolecular N—H...O hydrogen bond leads to an S (6) graph-set motif in each of the molecules. Intermolecular π–π stacking and C=O...π interactions involving the aldehyde O atoms link molecules 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%) interactions. Energy framework calculations reveal a significant contribution of dispersion energy. The crystal studied was refined as a two-component inversion twin.