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000168269 1001_ $$0P:(DE-H253)PIP1008258$$aMalecka, Magdalena$$b0$$eCorresponding Author
000168269 245__ $$aCharge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2$\mathrm{\lambda^{5}}$-benzo[ e ][1,2]oxaphosphinin-4-one}
000168269 260__ $$aOxford [u.a.]$$bWiley-Blackwell$$c2013
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000168269 500__ $$a(c) International Union of Crystallography
000168269 520__ $$aA combined experimental and theoretical study of oneoxaphosphinane derivative was made on the basis of atopological analysis of its electron density distributions. Theelectron density was determined from a high-resolution X-raydiffraction data set measured with synchrotron radiation at100 K, whereas theoretical calculations were performed usingdensity functional theory (DFT) methods at the B3LYP\6-311++G(3df,3pd) level of approximation. The charge-densitydistribution and analysis of topological properties revealedthat the P—O bond is of the transit closed-shell type. Thecrystal structure possesses one intra- and several intermolecularhydrogen bonds. They were characterized quantitativelyby topological properties using Bader’s Atoms in Moleculestheory. All hydrogen bonds were classified as weak. Furtheranalysis of the experimental electron density by the sourcefunction allowed the intramolecular hydrogen bond to becharacterized as an isolated hydrogen bond, in contrast to theresonance-assisted hydrogen bond in related molecules, suchas chromone derivatives.
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000168269 7001_ $$0P:(DE-H253)PIP1008631$$aMondal, Swastik$$b1
000168269 7001_ $$0P:(DE-H253)PIP1008136$$avan Smaalen, Sander$$b2
000168269 7001_ $$0P:(DE-H253)PIP1001761$$aPaulmann, Carsten$$b3
000168269 773__ $$0PERI:(DE-600)2020841-8$$a10.1107/S2052519213027267$$p621-628$$tActa crystallographica / B$$v69$$x0108-7681$$y2013
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