Information card for entry 2241696

Structure parameters

• Common name: 1-(Pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione
• Chemical name: (2<i>Z</i>)-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: O=C(/C=C(\O)c1cnccc1)c1ncccc1
• Title of publication: (2<i>Z</i>)-3-Hydroxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis
• Authors of publication: Lee, Sze-Ling; Tan, Ai Ling; Young, David J.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 849 - 853
• a: 7.2124 ± 0.0009 Å
• b: 14.1782 ± 0.0019 Å
• c: 20.794 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2126.4 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes