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...

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Autores principales: Pirnazarova, Nasiba, Yakubov, Ubaydullo, Allabergenova, Sevara, Tojiboev, Akmaljon, Turgunov, Kambarali, Elmuradov, Burkhon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Research Communications
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
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author Pirnazarova, Nasiba
Yakubov, Ubaydullo
Allabergenova, Sevara
Tojiboev, Akmaljon
Turgunov, Kambarali
Elmuradov, Burkhon
author_facet Pirnazarova, Nasiba
Yakubov, Ubaydullo
Allabergenova, Sevara
Tojiboev, Akmaljon
Turgunov, Kambarali
Elmuradov, Burkhon
author_sort Pirnazarova, Nasiba
collection PubMed
description 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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spelling pubmed-87392012022-01-24 Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide Pirnazarova, Nasiba Yakubov, Ubaydullo Allabergenova, Sevara Tojiboev, Akmaljon Turgunov, Kambarali Elmuradov, Burkhon Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2022-01-01 /pmc/articles/PMC8739201/ /pubmed/35079423 http://dx.doi.org/10.1107/S2056989021013116 Text en © Pirnazarova et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Pirnazarova, Nasiba
Yakubov, Ubaydullo
Allabergenova, Sevara
Tojiboev, Akmaljon
Turgunov, Kambarali
Elmuradov, Burkhon
Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide
title Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide
title_full Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide
title_fullStr Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide
title_short Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide
title_sort crystal structure and hirshfeld surface analysis of 3-methyl-4-oxo-n-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8739201/
https://www.ncbi.nlm.nih.gov/pubmed/35079423
http://dx.doi.org/10.1107/S2056989021013116
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