10491-78-8Relevant academic research and scientific papers
Structure of the Stacked Cyclic Oligoamides: 1,6-Diaza-2,7-cyclodecadione and 1,5,9-Triaza-2,6,10-cyclododecatrione. A Ring Model of the α-Helix
Tereshko, V.,Monserrat, J. M.,Perez-Folch, J.,Aymami, J.,Fita, I.,Subirana, J. A.
, p. 243 - 251 (1994)
The structure of two cyclic amides, comprised of methylene and peptide groups, is described.The cyclic amides form parallel columns of stacked hydrogen-bonded rings.The cyclic dimer of butyramide (1,6-diaza-2,7-cyclodecadione) (I), C8H14N2O2, forms monoclinic crystals, space group P21/n, a = 4.874(2), b = 11.714(4), c = 8.088(2) Angstroem, β = 107.3(3) deg, R = 0.125 for 536 observed reflections, I > 3?(I), Z = 2, Dx = 1.28 g cm-3, λ(Cu Kα) = 1.5418 Angstroem,μ = 7.26 cm-1, T = 298 K.Extra peaks were found near the peptide groups, but the R factor could not be reduced by introducing additional parameters to account for disorder.The ten-membered ring skeleton adopts a centrosymmetric crown conformation which is rarely found in other ten-atom rings, but had been described for its isomer 1,5-diaza-6,10-cyclodecadione.A cyclic trimer of β-alanine (1,5,9-triaza-2,6,10-cyclododecatrione) (2), C9H15N3O3, is also studied.It forms trigonal crystals, a = b = 13.74(2), c = 4.82(1) Angstroem, space group R3m, R = 0.060 for 161 observed reflections, I > 2.5?(I), Z = 3, Dx = 1.35 g cm-3, λ(Cu Kα) = 1.5418 Angstroem, μ = 8.16 cm-1, T = 298 K.The 12-atom ring has two conformations which are mirror images and co-exist in the crystal.They appear superimposed in the solved structure.The peptide groups are planar and the organization of the stacked rings is very similar to that of an α-helix.
The Molecular Conformation of Cyclotri-β-alanyl
White, David N. J.,Morrow, Christopher,Cox, Phillip J.,Drey, Charles N. C.,Lowbridge, John
, p. 239 - 244 (2007/10/02)
The title compound has been studied by molecular mechanics calculations.There is no single, well defined global minimum energy conformation and the low energy conformations are unrelated to the conformation of the analogous alkene, trans,trans,trans-cyclo
