(2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis
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...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2016
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| Online Access: | http://eprints.sunway.edu.my/352/ http://eprints.sunway.edu.my/352/1/Acta%20Cryst.%20%282016%29.%20E72%2C%20849%E2%80%93853.pdf |
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| author | Lee, Sze Ling * Tan, Ai Ling Young, David J. Jotani, Mukesh M. Tiekink, Edward R. T. * |
| author_facet | Lee, Sze Ling * Tan, Ai Ling Young, David J. Jotani, Mukesh M. Tiekink, Edward R. T. * |
| author_sort | Lee, Sze Ling * |
| building | SU Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T21:13:17Z |
| format | Article |
| id | sunway-352 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:13:17Z |
| publishDate | 2016 |
| publisher | International Union of Crystallography |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | sunway-3522020-10-07T09:52:12Z http://eprints.sunway.edu.my/352/ (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 * Tan, Ai Ling Young, David J. Jotani, Mukesh M. Tiekink, Edward R. T. * QD Chemistry 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. International Union of Crystallography 2016 Article PeerReviewed text en cc_by_nd http://eprints.sunway.edu.my/352/1/Acta%20Cryst.%20%282016%29.%20E72%2C%20849%E2%80%93853.pdf 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 |
| spellingShingle | QD Chemistry Lee, Sze Ling * Tan, Ai Ling Young, David J. Jotani, Mukesh M. Tiekink, Edward R. T. * (2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis |
| title | (2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis |
| title_full | (2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis |
| title_fullStr | (2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis |
| title_full_unstemmed | (2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis |
| title_short | (2 Z )-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and Hirshfeld surface analysis |
| title_sort | (2 z )-3-hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1one: crystal structure and hirshfeld surface analysis |
| topic | QD Chemistry |
| url | http://eprints.sunway.edu.my/352/ http://eprints.sunway.edu.my/352/1/Acta%20Cryst.%20%282016%29.%20E72%2C%20849%E2%80%93853.pdf |