7-Azathieno[2,3-c]cinnoline

Abstract

Key indicators: single-crystal X-ray study; T = 293 K; mean (C-C) = 0.002 Å; R factor = 0.041; wR factor = 0.132; data-to-parameter ratio = 17.3.The title compound (systematic name: pyrido[4,3-e]thieno-[2,3-c]pyridazine), C 9 H 5 N 3 S, consists of three fused heterocyclic rings. The molecule is planar and the N N bond length of 1.302 (2) Å is in good agreement with values observed in similar compounds. The molecules showstacking interactions, forming molecular stacks along the b axis with interplanar distances of 3.39 (2) and 3.49 (2) Å . The C-H groups of the thiophene ring are involved in C-HÁ Á ÁN interactions, joining molecules into two-dimensional sheets parallel to (011). ExperimentalCrystal data C 9 H 5 N 3 S M r = 187.22 Triclinic, P1 a = 6.8340 (18) Å b = 7.656 (2) Å c = 8.847 (2) Å = 104.172 (3) = 101.376 (4) = 107.042 (5) V = 410.63 (18) Å 3 Z = 2 Mo K radiation = 0.34 mm À1

7-Azathieno[3,2-c]cinnoline

“…Thieno [c]cinnolines (Barton et al, 1985) have been described in the literature and the crystal structure of benzo[c]cinnoline (9,10-diazaphenanthrene) has been solved (Van der Meer,1972). A view of molecule (I) with the atomic numbering is presented in Fig 1. The bond lengths are within the normal range of such bonds (Allen et al, 1987) and also in accordance with the regio-isomer thieno[2,3-c]-7-azacinnoline (Hansen et al, 2007) and other benzo[c]cinnoline derivatives (Hökelek et al, 1990(Hökelek et al, , 1991a(Hökelek et al, ,1991b.…”

Molecular Structure, first Order Hyperpolarizability, NBO and HOMO-LUMO Analysis of Cinnoline-4-Carboxylic Acid

“…Cinnoline derivatives are an important class of compound possessing a wide variety of biological activities such as antibacterial and antifungi activities [1,2]. Investigations on structures of Cinnoline derivatives have attracted the attention due to their peculiar properties and pharmacological uses.…”