Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl N-acetyl-carbamate

Acta Crystallogr E Crystallogr Commun. 2022 Sep 30;78(Pt 10):1072-1076. doi: 10.1107/S2056989022009483. eCollection 2022 Oct 1.


This article reports a practical synthesis of tert-butyl acetyl-carbamate, C7H13NO3, from N-Boc-thio-acetamide and the study of its crystal structure. The reaction proceeds in the presence of natural phosphate as a catalyst, with excellent yield, simple workup and benign environment. The crystal structure was refined using a transferred multipolar atom model. In the crystal, symmetrical pairs of strong N-H⋯O hydrogen bonds connect the mol-ecules into dimers with an R 22(8) ring motif. The inter-actions between neighbouring dimers are mostly van der Waals, between hydro-phobic methyl groups. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H⋯H (42.6%) and O⋯H (26.7%) contacts.

PMID:36250123 | PMC:PMC9535831 | DOI:10.1107/S2056989022009483


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