Crystal structures and Hirshfeld surfaces of two 1,3-benzoxa-thiol-2-one derivatives.

ABSTRACT: The crystal structures of 6-meth-oxy-1,3-benzoxa-thiol-2-one, C₉H₈O₃S, (I), and 2-oxo-1,3-benzoxa-thiol-6-yl acetate, C₉H₆O₄S, (II), are described. Compound (I) is almost planar (r.m.s. deviation for the non-H atoms = 0.011 Å), whereas (II) shows a substantial twist between the fused-ring system and the acetate substituent [dihedral angle = 74.42 (3)°]. For both structures, the bond distances in the heterocyclic ring suggest that little if any conjugation occurs. In the crystal of (I), C-H⋯O hydrogen bonds link the mol-ecules into [1-11] chains incorporating alternating R₂²(8) and R₂²(12) inversion dimers. The extended structure of (II) features C(7) [201] chai

SUBMITTER: Chazin EL 

PROVIDER: S-EPMC5778491 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature