Crystal structure and Hirshfeld surface analysis of ethyl 2-{4-[(3-methyl-2-oxo-1,2-di-hydro-quinoxalin-1-yl)meth-yl]-1H-1,2,3-triazol-1-yl}acetate.

ABSTRACT: The mol-ecule of the title compound, C16H17N5O3, is build up from two fused six-membered rings linked to a 1,2,3-triazole ring, which is attached to an ethyl azido-acetate group. The di-hydro-qinoxalinone portion is planar to within 0.0512?(12)?Å and is oriented at a dihedral angle of 87.83?(5)° with respect to the pendant triazole ring. In the crystal, a combination of inter-molecular C-H?O and C-H?N hydrogen bonds together with slipped ?-stacking [centroid-centroid distance = 3.7772?(12)?Å] and C-H?? (ring) inter-actions lead to the formation of chains extending along the c-axis direction. Additional C-H?O hydrogen bonds link these chains into layers parallel to the bc plane and the layers are tied together by complementary ?-stacking [centroid-centroid distance = 3.5444?(12)?Å] inter-actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (44.5%), H?O/O?H (18.8%), H?N/N?H (17.0%) and H?C/C?H (10.4%) inter-actions.

SUBMITTER: Abad N 

PROVIDER: S-EPMC6218907 | biostudies-other | 2018 Nov

REPOSITORIES: biostudies-other