(2Z)-3-Hy-droxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis.

ABSTRACT: The title compound, C13H10N2O2 [also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095?Å) central C3O2 core consolidated by an intra-molecular hy-droxy-O-H?O(carbon-yl) hydrogen bond. Twists are evident in the mol-ecule, as seen in the dihedral angles between the central core and the 2- and pyridin-3-yl rings of 8.91?(7) and 15.88?(6)°, respectively. The conformation about the C=C bond [1.3931?(17)?Å] is Z, and the N atoms lie to the same side of the mol-ecule. In the mol-ecular packing, supra-molecular chains along the a axis are mediated by ?(pyridin-2-yl)-?(pyridin-3-yl) inter-actions [inter-centroid distance = 3.7662?(9)?Å]. The observation that chains pack with no directional inter-actions between them is consistent with the calculated electrostatic potential, which indicates that repulsive inter-actions dominate.

SUBMITTER: Lee SL 

PROVIDER: S-EPMC4908566 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature