The crystal structures of two isomers of 5-(phenylisothiazolyl)-1,3,4-oxathiazol-2-one
Identifieur interne : 001C48 ( Ncbi/Merge ); précédent : 001C47; suivant : 001C49The crystal structures of two isomers of 5-(phenylisothiazolyl)-1,3,4-oxathiazol-2-one
Auteurs : Shuguang Zhu [États-Unis] ; Melbourne J. Schriver [Canada] ; Arthur D. Hendsbee [Canada] ; Jason D. Masuda [Canada]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2017.
Abstract
The 3,5-isomer of the title compound contains two almost planar molecules in the asymmetric unit, whereas the 3,4-isomer contains a single substantially twisted molecule. Both crystal structures feature short S⋯N and S⋯O interactions.
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DOI: 10.1107/S2056989017015067
PubMed: 29152360
PubMed Central: 5683500
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<front><div type="abstract" xml:lang="en">The syntheses and crystal structures of two isomers of phenyl iso-thia-zolyl oxa-thia-zolone, C<sub>11</sub>
H<sub>6</sub>
N<sub>2</sub>
O<sub>2</sub>
S<sub>2</sub>
, are described [systematic names: 5-(3-phenyl-iso-thia-zol-5-yl)-1,3,4-oxa-thia-zol-2-one, (I), and 5-(3-phenyl-iso-thia-zol-4-yl)-1,3,4-oxa-thia-zol-2-one, (II)]. There are two almost planar (r.m.s. deviations = 0.032 and 0.063 Å) mol-ecules of isomer (I) in the asymmetric unit, which form centrosymmetric tetra-mers linked by strong S⋯N [3.072 (2) Å] and S⋯O contacts [3.089 (1) Å]. The tetra-mers are π-stacked parallel to the <i>a</i>
-axis direction. The single mol-ecule in the asymmetric unit of isomer (II) is twisted into a non-planar conformation by steric repulsion [dihedral angles between the central iso-thia-zolyl ring and the pendant oxa-thia-zolone and phenyl rings are 13.27 (6) and 61.18 (7)°, respectively], which disrupts the π-conjugation between the heteroaromatic iso-thia-zoloyl ring and the non-aromatic oxa-thia-zolone heterocycle. In the crystal of isomer (II), the strong S⋯O [3.020 (1) Å] and S⋯C contacts [3.299 (2) Å] and the non-planar structure of the mol-ecule lead to a form of π-stacking not observed in isomer (I) or other oxa-thia-zolone derivatives.</div>
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