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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 distribution function (PDF) analysis. The crystal structure was determined ab initio from laboratory X-ray powder diffraction (XRPD) with orthorhombic space group Ama2 (No. 40) and unit-cell parameters a = 12.1054 (2) Å, b = 13.5537 (2) Å and c = 5.20741 (8) Å. Consistent structure models could be obtained by symmetry-independent PDF and PDF-Rietveld co-refinements. Independent local structure refinements indicate that the most likely deviations from the average structure consist of small tilting and translational distortions of hydrogen-bonded molecular stacks. Thermal analysis (TG/DTA) and temperature-dependent XRPD measurements were also performed to determine the thermal behavior.

SUBMITTER: Gallo G

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

REPOSITORIES: biostudies-literature

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