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  • Title: N,N'-Dicyclohexyl-N-[4-(1H-indol-3-yl)butanoyl]urea.
    Author: Basu S, Ghosh S, Ghosh S, Helliwell M, Mukherjee AK.
    Journal: Acta Crystallogr C; 2008 Nov; 64(Pt 11):o595-8. PubMed ID: 18989087.
    Abstract:
    The title compound, C(25)H(35)N(3)O(2), is a novel urea derivative. Pairs of intermolecular N-H...O hydrogen bonds join the molecules into centrosymmetric R(2)(2)(12) and R(2)(2)(18) dimeric rings, which are alternately linked into one-dimensional polymeric chains along the [010] direction. The parallel chains are connected via C-H...O hydrogen bonds to generate a two-dimensional framework structure parallel to the (001) plane. The title compound was also modelled by solid-state density functional theory (DFT) calculations. A comparison of the molecular conformation and hydrogen-bond geometry obtained from the X-ray structure analysis and the theoretical study clearly indicates that the DFT calculation agrees closely with the X-ray structure.
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