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000859484 1001_ $$00000-0001-9764-7350$$aTruong, Khai-Nghi$$b0$$eCorresponding author
000859484 245__ $$aProton disorder in a short intramolecular hydrogen bond investigated by single-crystal neutron diffraction at 2.5 and 170 K
000859484 260__ $$aOxford$$bWiley-Blackwell$$c2018
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000859484 520__ $$aThe substituted acetyl­acetone 3-[2-(pyridin-4-yl)eth­yl]pentane-2,4-dione, C12H15NO2, (1), with an ethyl­ene bridge between the acetyl­acetone moiety and the heteroaromatic ring, represents an attractive linker for mixed-metal coordination polymers. In the crystal, (1) adopts an anti­periplanar conformation with respect to the C—C bond in the central ethyl­ene group and almost coplanar acetyl­acetone and pyridyl groups. The ditopic mol­ecule exists as the enol tautomer, with proton disorder in the short intra­molecular hydrogen bond. Single-crystal neutron diffraction at 2.5 K indicated site occupancies of 0.602 (17) and 0.398 (17). The geometry of the acetyl­acetone moiety is in agreement with such a site preference of the bridging hydrogen: the O atom associated with the preferred H-atom site subtends the longer [1.305 (2) Å] and the more carbonyl-like O atom the shorter [1.288 (2) Å] C—O bond. Based on structure-factor calculations for the alternative H-atom sites, reflections particularly sensitive for proton distribution were identified and measured in a second neutron data collection at 170 K. At this temperature, 546 independent neutron intensities were used to refine positional and isotropic displacement parameters for a structure model in which parameters for C and O atoms were constrained to those obtained by single-crystal X-ray diffraction at the same temperature. The site occupancies for the disordered proton do not significantly differ from those at 2.5 K.
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000859484 7001_ $$0P:(DE-Juel1)164297$$aMeven, Martin$$b1
000859484 7001_ $$00000-0002-2623-0061$$aEnglert, Ulli$$b2$$eCorresponding author
000859484 773__ $$0PERI:(DE-600)2025703-X$$a10.1107/S2053229618015164$$gVol. 74, no. 12, p. 1635 - 1640$$n12$$p1635 - 1640$$tActa crystallographica / C Structural Chemistry Section C$$v74$$x2053-2296$$y2018
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