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Article Dans Une Revue Acta crystallographica Section E : Crystallographic communications [2015-...] Année : 2022

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

Résumé

This article reports a practical synthesis of tert -butyl acetylcarbamate, C 7 H 13 NO 3 , from N -Boc-thioacetamide 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 molecules into dimers with an R 2 2 (8) ring motif. The interactions between neighbouring dimers are mostly van der Waals, between hydrophobic 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.
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Dates et versions

hal-03792862 , version 1 (30-09-2022)

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Aly Dawa El Mestehdi, Moctar Abba, Mohamed Lemine El Housseine, Abderrahmane Ould Hadou, Aliou Hamady Barry, et al.. Synthesis, crystal structure and Hirshfeld surface analysis of tert -butyl N -acetylcarbamate. Acta crystallographica Section E : Crystallographic communications [2015-..], 2022, 78 (10), pp.1072-1076. ⟨10.1107/S2056989022009483⟩. ⟨hal-03792862⟩
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