Literature DB >> 35145736

Crystal structure and Hirshfeld surface analysis of (Z)-4-{[4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-yl]amino}-4-oxobut-2-enoic acid.

Okan Simsek1, Muharrem Dincer1, Necmi Dege1, Eiad Saif2,3, Ibrahim Yilmaz4, Alaaddin Cukurovali5.   

Abstract

The title cyclo-butyl compound, C18H18N2O3S, was synthesized by the inter-action of 4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-amine and maleic anhydride, and crystallizes in the ortho-rhom-bic space group P212121 with Z' = 1. The mol-ecular geometry is partially stabilized by an intra-molecular N-H⋯O hydrogen bond forming an S 1 1(7) ring motif. The mol-ecule is non-planar with a dihedral angle of 88.29 (11)° between the thia-zole and benzene rings. In the crystal, the mol-ecules are linked by O-H⋯N hydrogen bonds, forming supra-molecular ribbons with C 1 1(9) chain motifs. To further analyze the inter-molecular inter-actions, a Hirshfeld surface analysis was performed. The results indicate that the most important contributions to the overall surface are from H⋯H (43%), C⋯H (18%), O⋯H (17%) and N⋯H (6%), inter-actions. © Simsek et al. 2022.

Entities:  

Keywords:  4-oxobut-2-enoic acid; Hirshfeld surface analysis; crystal structure; cyclo­but­yl; thia­zole

Year:  2022        PMID: 35145736      PMCID: PMC8819446          DOI: 10.1107/S2056989022000032

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  14 in total

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