Abstract

Allobetulin 3-benzoate was obtained as an unexpected byproduct during the acid-mediated protection–deprotection of betulin. Single-crystal X-ray diffraction analysis shows that it crystallizes in the triclinic space group P1 with Z = 2 and contains two crystallographically independent molecules in the asymmetric unit. Compared with allobetulin (P21, Z = 4) and allobetulin 3-acetate (C2, Z = 4), the benzoyl substitution at C-3 induces distinct molecular packing and intermolecular interaction patterns, highlighting the influence of steric and electronic effects on crystal architecture.

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