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Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di-hydro-quinazoline-2-carbo-thio-amide.

ABSTRACT: The asymmetric unit of the title compound, C16H13N3OS, comprises two mol-ecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the mol-ecule, as expressed by the Cthio-amide-Nthio-amide-Cphen-yl-Cphen-yl torsion angle of 49.3 (3)° for mol-ecule A and of 5.4 (3)° for mol-ecule B. In the crystal, two inter-molecular 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 inter-actions are the most important inter-molecular inter-actions, contributing 40.9% to the Hirshfeld surface.

SUBMITTER: Pirnazarova N 

PROVIDER: S-EPMC8739201 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-<i>N</i>-phenyl-3,4-di-hydro-quinazoline-2-carbo-thio-amide.

Pirnazarova Nasiba N   Yakubov Ubaydullo U   Allabergenova Sevara S   Tojiboev Akmaljon A   Turgunov Kambarali K   Elmuradov Burkhon B  

Acta crystallographica. Section E, Crystallographic communications 20220101 Pt 1

The asymmetric unit of the title compound, C<sub>16</sub>H<sub>13</sub>N<sub>3</sub>OS, comprises two mol-ecules (<i>A</i> and <i>B</i>) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the mol-ecule, as expressed by the C<sub>thio-amide</sub>-N<sub>thio-amide</sub>-C<sub>phen-yl</sub>-C<sub>phen-yl</sub> torsion angle of 49.3 (3)° for mol-ecule <i>A</i> and of 5.4 (3)° for mol-ecule <i>B</i>. In the crystal, two inter-molecular N-H⋯N h  ...[more]

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