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Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-dihydroquinazoline-2-carbothioamide
The asymmetric unit of the title compound, C(16)H(13)N(3)OS, comprises two molecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the molecule, as expressed by the C(thioamide)—N(thioamide)—C(phenyl)—C(phenyl) torsion an...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8739201/ https://www.ncbi.nlm.nih.gov/pubmed/35079423 http://dx.doi.org/10.1107/S2056989021013116 |
Sumario: | The asymmetric unit of the title compound, C(16)H(13)N(3)OS, comprises two molecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the molecule, as expressed by the C(thioamide)—N(thioamide)—C(phenyl)—C(phenyl) torsion angle of 49.3 (3)° for molecule A and of 5.4 (3)° for molecule B. In the crystal, two intermolecular N—H⋯N hydrogen bonds lead to the formation of a dimer with R (2) (2)(10) graph-set notation. A Hirshfeld surface analysis revealed that H⋯H interactions are the most important intermolecular interactions, contributing 40.9% to the Hirshfeld surface. |
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