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Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio-phen-2-yl-methyl-idene)isoxazol-5(4H)-one.

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.

SUBMITTER: Laroum R

PROVIDER: S-EPMC8025857 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio-phen-2-yl-methyl-idene)isoxazol-5(4H)-one.

Laroum Rima R Benouatas Assia A Hamdouni Noudjoud N Zemamouche Wissame W Boudjada Ali A Debache Abdelmadjid A

Acta crystallographica. Section E, Crystallographic communications 20210312 Pt 4

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< ...[more]

PMID: 33936761

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