Crystal structures and Hirshfeld surfaces of two 1,3-benzoxa­thiol-2-one derivatives

Chazin E. de L.; Sanches P. de S.; Vasconcelos T.R.A.Gomes C.R.B.Wardell J.L.Harrison W.T.A.

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Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one derivatives

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The crystal structures of 6-methoxy-1,3-benzoxathiol-2-one, C9H8O3S, (I), and 2-oxo-1,3-benzoxathiol-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 molecules 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 π–π stacking interactions connecting the chains into a three-dimensional network. Hirshfeld fingerprint analyses for (I) and (II) are presented and discussed.

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《Acta Crystallographica Section E: Crystallographic Communications》 |2018年第1期|78-82|共5页
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Chazin E. de L.; Sanches P. de S.; Vasconcelos T.R.A.Gomes C.R.B.Wardell J.L.Harrison W.T.A.;
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Crystal structures and Hirshfeld surfaces of two 1,3-benzoxa­thiol-2-one derivatives

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Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one derivatives