Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5H-pyrido[2,1-b]quinazolin-11-one

Acta Crystallographica Section E Crystallographic Communications, vol. 77, pp. 47–51

Abstract

At 100 K, the title compound, C13H12N2O2, crystallizes in the orthorhombic space group Pna21 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.

Authors 5

1. Akmaljon Tojiboev corresponding

   Academy of Sciences Republic of Uzbekistan · Institute of Ion Plasma Laser Technologies

   Affiliation as printed

   Arifov Institute of Ion-Plasma and Laser Technologies of Uzbekistan Academy of Sciences, 100125, Durmon Yuli St. 33, Tashkent, Uzbekistan

   Arifov Institute of Ion-Plasma and Laser Technologies of Uzbekistan Academy of Sciences, 100125, Durmon Yuli St. 33, Tashkent, Uzbekistan,

   University of Technology, Austria

2. Sherzod N. Zhurakulov

   National University of Uzbekistan · Yunusov Institute of the Chemistry of Plant Substances

   Affiliation as printed

   National University of Uzbekistan named after Mirzo Ulugbek, 100174, University Str. 4, Olmazor District, Tashkent, Uzbekistan

   S. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Mirzo Ulugbek Str. 77, 100170 Tashkent, Uzbekistan

   National University of Uzbekistan named after Mirzo Ulugbek, 100174, University Str. 4, Olmazor District, Tashkent, Uzbekistan, and

   S. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Mirzo Ulugbek Str. 77, 100170 Tashkent, Uzbekistan,

3. Валентина Ивановна Виноградова

   Yunusov Institute of the Chemistry of Plant Substances

   Affiliation as printed

   S. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Mirzo Ulugbek Str. 77, 100170 Tashkent, Uzbekistan

   S. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Mirzo Ulugbek Str. 77, 100170 Tashkent, Uzbekistan,

4. Ulli Englert Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany

5. Ruimin Wang Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany