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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] chains linked by C-H?O hydrogen bonds, with further C-H?O bonds and weak ?-? stacking inter-actions connecting the chains into a three-dimensional network. Hirshfeld fingerprint analyses for (I) and (II) are presented and discussed.

SUBMITTER: Chazin EL 

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

REPOSITORIES: biostudies-literature

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

Chazin Eliza de L EL   Sanches Paola de S PS   Vasconcelos Thatyana R A TRA   Gomes Claudia R B CRB   Wardell James L JL   Harrison William T A WTA  

Acta crystallographica. Section E, Crystallographic communications 20180101 Pt 1

The crystal structures of 6-meth-oxy-1,3-benzoxa-thiol-2-one, C<sub>9</sub>H<sub>8</sub>O<sub>3</sub>S, (I), and 2-oxo-1,3-benzoxa-thiol-6-yl acetate, C<sub>9</sub>H<sub>6</sub>O<sub>4</sub>S, (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  ...[more]

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