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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.

The crystal structure of the title compound, C16H26N4O6S2·2H2O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di­methyl­formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group P21/c, with half of the zwitterionic mol­ecule and one water mol­ecule of crystallization in the asymmetric unit. The remaining part of the mol­ecule is completed by inversion symmetry. In the mol­ecule, the imidazole ring planes are parallel with a plane-to-plane distance of 2.741 (2) Å. The supra­molecular network is consolidated by hydrogen bonds of medium strength between the zwitterionic mol­ecules and the water mol­ecules of crystallization, as well as by π–π stacking inter­actions between the imidazole rings of neighbouring mol­ecules and C—HO hydrogen-bonding inter­actions. [ABSTRACT FROM AUTHOR]

The crystal structures of 6-methoxy-1,3-benzoxathiol-2-one, C9H8 O3 S, (I), and 2-oxo-1,3-benzoxathiol-6-yl acetate, C9H6 O4 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 [11¯1] chains incorporating alternating R2 2 (8) and R2 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. [ABSTRACT FROM AUTHOR]