A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function

ABSTRACT: The crystal structure of a previously unknown small heterocyclic alkanolamine was determined by X-ray powder diffraction. Total scattering analysis of small organic molecules is shown to be useful to help disambiguate spectroscopic and elemental analyses. A new six-membered cyclic alkanolamine with chemical formula C6H15N3O3 was synthesized by the reaction of glycolaldehyde with gaseous ammonia. The molecular structure, characterized by a hexagonal ring of alternating carbon and nitro­gen atoms with three hy­droxy­methyl groups attached to the carbon atoms, could not be unambiguously determined by elemental analysis and 1H/13C/15N NMR. The molecular structure and conformation were further determined using a combination of vibrational spectroscopy (IR and Raman) and real-space pair distribu

SUBMITTER: Gallo G 

PROVIDER: S-EPMC8662943 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature