Synthesis, crystal structure and absolute configuration of (3a,4,5,7a)-7-(but-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetra-hydro-2-1,3-benzodioxole-4,5-diol.

Acta Crystallogr E Crystallogr Commun

Cryssmat-Lab, Cátedra de Física, DETEMA, Facultad de Química, Universidad de la República, Av. General Flores 2124, CP 11800, Montevideo, Uruguay.

Published: October 2024

AI Article Synopsis

  • The absolute configuration of the compound CHO was determined and confirmed through single-crystal X-ray diffraction.
  • CHO serves as an important intermediate for synthesizing speciosins, epoxy-quinoides, or their analogues.
  • The molecular structure features fused five- and six-membered rings with hydroxyl groups, and its packing is influenced by hydrogen bonds and van der Waals interactions.

Article Abstract

The absolute configuration of the title compound, CHO, determined as 1,2,3,4 based on the synthetic pathway, was confirmed by single-crystal X-ray diffraction. The mol-ecule is a relevant inter-mediary for the synthesis of speciosins, ep-oxy-quinoides or their analogues. The mol-ecule contains fused five- and six-membered rings with two free hydroxyl groups and two protected as an iso-propyl-idenedioxo ring. The packing is directed by hydrogen bonds that define double planes of mol-ecules laying along the plane and van der Waals inter-actions between aliphatic chains that point outwards of the planes.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660465PMC
http://dx.doi.org/10.1107/S2056989024009733DOI Listing

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