In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 74, No. 1 ( 2018-01-01), p. 78-82
Abstract:
The crystal structures of 6-methoxy-1,3-benzoxathiol-2-one, C 9 H 8 O 3 S, (I), and 2-oxo-1,3-benzoxathiol-6-yl acetate, C 9 H 6 O 4 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 little if any conjugation occurs. In the crystal of (I), C—H...O hydrogen bonds link the molecules into [1-11] chains incorporating alternating R 2 2 (8) and R 2 2 (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.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989017018072
DOI:
10.1107/S2056989017018072/nk2242sup1.cif
DOI:
10.1107/S2056989017018072/nk2242Isup2.hkl
DOI:
10.1107/S2056989017018072/nk2242Isup4.cml
DOI:
10.1107/S2056989017018072/nk2242IIsup3.hkl
DOI:
10.1107/S2056989017018072/nk2242IIsup5.cml
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2018
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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