Kettmann Viktor, Lokaj Jan, Milata Viktor, Marko Milan, Stvrtecká Magdaléna
Faculty of Pharmacy, Comenius University, Odbojarov 10, Bratislava 83232, Slovak Republic.
Acta Crystallogr C. 2004 Apr;60(Pt 4):o252-4. doi: 10.1107/S0108270104003610. Epub 2004 Mar 11.
In the title compound, C(13)H(13)NO(2), there is polarization of pi-electron density from the amine N atom to the acceptor carbonyl groups: as a result, the molecule exists predominantly in an azomethino-1,3-diketone tautomeric form. There is crystallographic evidence that the phenyl ring, although roughly coplanar with the rest of the molecule, is deconjugated with the adjacent pi system of the molecule. The cyclohexane ring adopts an unsymmetrical half-chair conformation and converts between two inversion-related conformers. The molecule is stabilized by an intramolecular hydrogen bond, while the intermolecular packing is dominated by a number of short C-H.O contacts.
在标题化合物C(13)H(13)NO(2)中，存在π电子密度从胺N原子向受体羰基的极化：因此，分子主要以偶氮甲碱-1,3-二酮互变异构形式存在。有晶体学证据表明，苯环虽然与分子的其余部分大致共面，但与分子相邻的π体系解共轭。环己烷环采用不对称半椅构象，并在两个对映相关的构象之间转换。分子通过分子内氢键稳定，而分子间堆积则以大量短的C-H…O接触为主。
