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

Lee, Sze Ling * and Tan, Ai Ling and Young, David J. and Jotani, Mukesh M. and Tiekink, Edward R. T. * (2016) (2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis. Acta Crystallographica, E72. pp. 849-853. ISSN 0365-110X

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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 intra­molecular hy­droxy-O-H...O(carbon­yl) hydrogen bond. Twists are evident in the mol­ecule, 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 mol­ecule. In the mol­ecular packing, supra­molecular chains along the a axis are mediated by [pi](pyridin-2-yl)-[pi](pyridin-3-yl) inter­actions [inter-centroid distance = 3.7662 (9) Å]. The observation that chains pack with no directional inter­actions between them is consistent with the calculated electrostatic potential, which indicates that repulsive inter­actions dominate.

Item Type: Article
Additional Information: First and 2nd authors are with Faculty of Science, Universiti Brunei Darussalam; 3rd author is with Faculty of Science, Health, Education and Engineering, University of the Sunshine Coast
Uncontrolled Keywords: crystal structure; propane-1,3-dione;hydrogen bond; Hirshfeld surface.
Subjects: Q Science > QD Chemistry
Divisions: Others > Non Sunway Academics
Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Crystalline Materials moved to SMLS wef 2021
Depositing User: Dr Janaki Sinnasamy
Related URLs:
Date Deposited: 15 Sep 2016 09:06
Last Modified: 07 Oct 2020 09:52
URI: http://eprints.sunway.edu.my/id/eprint/352

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