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Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide
In the title compound, C(12)H(15)N(3)O(2)S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N—N—C(=S)—N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the c...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4350709/ https://www.ncbi.nlm.nih.gov/pubmed/25844252 http://dx.doi.org/10.1107/S2056989015003837 |
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author | de Oliveira, Adriano Bof Lira de Farias, Renan Näther, Christian Jess, Inke |
author_facet | de Oliveira, Adriano Bof Lira de Farias, Renan Näther, Christian Jess, Inke |
author_sort | de Oliveira, Adriano Bof |
collection | PubMed |
description | In the title compound, C(12)H(15)N(3)O(2)S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N—N—C(=S)—N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the crystal, molecules are linked by pairs of N—H⋯S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the molecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methylene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5. |
format | Online Article Text |
id | pubmed-4350709 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-43507092015-04-03 Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide de Oliveira, Adriano Bof Lira de Farias, Renan Näther, Christian Jess, Inke Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(12)H(15)N(3)O(2)S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N—N—C(=S)—N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the crystal, molecules are linked by pairs of N—H⋯S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the molecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methylene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5. International Union of Crystallography 2015-02-28 /pmc/articles/PMC4350709/ /pubmed/25844252 http://dx.doi.org/10.1107/S2056989015003837 Text en © Oliveira et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Data Reports de Oliveira, Adriano Bof Lira de Farias, Renan Näther, Christian Jess, Inke Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide |
title | Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide |
title_full | Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide |
title_fullStr | Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide |
title_full_unstemmed | Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide |
title_short | Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide |
title_sort | crystal structure of (e)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-n-ethylhydrazine-1-carbothioamide |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4350709/ https://www.ncbi.nlm.nih.gov/pubmed/25844252 http://dx.doi.org/10.1107/S2056989015003837 |
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