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Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate
The overall molecular configuration of the title compound, C(12)H(16)N(6)OS(2)·C(3)H(7)NO, is stabilized in the solid state by intramolecular C—H⋯N, C—H⋯O, N—H⋯N and N—H⋯O interactions, forming S(5) ring motifs. In the crystal, molecules are linked to each other and solvent dimethylformamide m...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561204/ https://www.ncbi.nlm.nih.gov/pubmed/37817947 http://dx.doi.org/10.1107/S2056989023007946 |
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author | Guseinov, Firudin I. Knyazev, Aleksandr V. Shuvalova, Elena V. Kobrakov, Konstantin I. Samigullina, Aida I. Atioğlu, Zeliha Akkurt, Mehmet Bhattarai, Ajaya |
author_facet | Guseinov, Firudin I. Knyazev, Aleksandr V. Shuvalova, Elena V. Kobrakov, Konstantin I. Samigullina, Aida I. Atioğlu, Zeliha Akkurt, Mehmet Bhattarai, Ajaya |
author_sort | Guseinov, Firudin I. |
collection | PubMed |
description | The overall molecular configuration of the title compound, C(12)H(16)N(6)OS(2)·C(3)H(7)NO, is stabilized in the solid state by intramolecular C—H⋯N, C—H⋯O, N—H⋯N and N—H⋯O interactions, forming S(5) ring motifs. In the crystal, molecules are linked to each other and solvent dimethylformamide molecules by N—H⋯S, N—H⋯O, C—H⋯O and C—H⋯S hydrogen bonds, forming a three dimensional network. The phenyl ring of the title compound is disordered over two sites with an occupancy ratio of 0.57 (4):0.43 (4). A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H⋯H (38.7%), S⋯H / H⋯S (24.0%), C⋯H / H⋯C (18.5%) and N⋯H / H⋯N (9.8%) interactions. |
format | Online Article Text |
id | pubmed-10561204 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-105612042023-10-10 Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate Guseinov, Firudin I. Knyazev, Aleksandr V. Shuvalova, Elena V. Kobrakov, Konstantin I. Samigullina, Aida I. Atioğlu, Zeliha Akkurt, Mehmet Bhattarai, Ajaya Acta Crystallogr E Crystallogr Commun Research Communications The overall molecular configuration of the title compound, C(12)H(16)N(6)OS(2)·C(3)H(7)NO, is stabilized in the solid state by intramolecular C—H⋯N, C—H⋯O, N—H⋯N and N—H⋯O interactions, forming S(5) ring motifs. In the crystal, molecules are linked to each other and solvent dimethylformamide molecules by N—H⋯S, N—H⋯O, C—H⋯O and C—H⋯S hydrogen bonds, forming a three dimensional network. The phenyl ring of the title compound is disordered over two sites with an occupancy ratio of 0.57 (4):0.43 (4). A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H⋯H (38.7%), S⋯H / H⋯S (24.0%), C⋯H / H⋯C (18.5%) and N⋯H / H⋯N (9.8%) interactions. International Union of Crystallography 2023-09-14 /pmc/articles/PMC10561204/ /pubmed/37817947 http://dx.doi.org/10.1107/S2056989023007946 Text en © Guseinov et al. 2023 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 Guseinov, Firudin I. Knyazev, Aleksandr V. Shuvalova, Elena V. Kobrakov, Konstantin I. Samigullina, Aida I. Atioğlu, Zeliha Akkurt, Mehmet Bhattarai, Ajaya Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate |
title | Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate |
title_full | Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate |
title_fullStr | Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate |
title_full_unstemmed | Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate |
title_short | Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2′E)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate |
title_sort | synthesis, crystal structure and hirshfeld surface analysis of (2z,2′e)-2,2′-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561204/ https://www.ncbi.nlm.nih.gov/pubmed/37817947 http://dx.doi.org/10.1107/S2056989023007946 |
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