Abstract
The title compound, C9H7NO2S crystallizes with two independent mol-ecules (A and B) in the asymmetric unit with Z = 8. Both mol-ecules are almost planar with a dihedral angle between the isoxazole and thio-phen rings of 3.67 (2)° in mol-ecule A and 10.00 (1) ° in mol-ecule B. The packing of mol-ecules A and B is of an ABAB⋯ type along the b-axis direction, the configuration about the C=C bond is Z. In the crystal, the presence of C-H⋯O, C-H⋯ N and π-π inter-actions [centroid-centroid distances of 3.701 (2) and 3.766 (2) Å] link the mol-ecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C-H⋯O and C-H⋯N hydrogen bonds in the packing mechanism of the crystalline structure.
Highlights
An important difference is observed in molecule B, where the angle between the normal of the molecular plane (O3B/N2B/C10B–C12B) and the normal of the (S2B/C15B–C18B) plane is 10.00 (1)
Each of the two methyl groups, C4 and C13, has a C—H bond lying in the mean plane of the molecular skeleton, and they are oriented toward the thiophene group
The HÁ Á ÁH contacts, accounting for about 35.4% of the Hirshfeld surface (Fig. 4b) represent the largest contribution and are seen in the fingerprint plot as a pair of shorts pikes at de + di = 2.2 A ; comparing this to van der Waals radius, we find the difference between them is about 1 A, which means it is a very powerful interaction
Summary
They are inhibitors of the factorization of tumor necrosis alpha (TNF- ) (Laughlin et al, 2005) and antimicrobial (Mazimba et al, 2014). They are used for the treatment of cerebrovascular disorders and as muscle relaxants. Some cycloaddition reactions are described and provide access to several types of polycycles (Badrey & Gomha, 2014). For these reasons, these compounds have been the subject of several investigations. We report on the synthesis, molecular and crystal structure together with a Hirshfeld surface analysis of the title isoxazole derivative
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