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Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide
In the title compound, C(11)H(13)N(3)O(2)S, there is a short intramolecular N—H⋯N contact. The benzo[d][1,3]dioxole ring system is approximately planar (r.m.s. deviation = 0.025 Å) and makes a dihedral angle of 56.83 (6)° with the mean plane of the methylthiosemicarbazone fragment [–N—N—C(=S)—N—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/PMC4331916/ https://www.ncbi.nlm.nih.gov/pubmed/25705494 http://dx.doi.org/10.1107/S2056989014026395 |
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author | de Oliveira, Adriano Bof Näther, Christian Jess, Inke de Farias, Renan Lira Ribeiro, Iasmin Alves |
author_facet | de Oliveira, Adriano Bof Näther, Christian Jess, Inke de Farias, Renan Lira Ribeiro, Iasmin Alves |
author_sort | de Oliveira, Adriano Bof |
collection | PubMed |
description | In the title compound, C(11)H(13)N(3)O(2)S, there is a short intramolecular N—H⋯N contact. The benzo[d][1,3]dioxole ring system is approximately planar (r.m.s. deviation = 0.025 Å) and makes a dihedral angle of 56.83 (6)° with the mean plane of the methylthiosemicarbazone fragment [–N—N—C(=S)—N—C; maximum deviation = 0.1111 (14) Å for the imino N atom]. In the crystal, molecules are linked via pairs of N—H⋯S hydrogen bonds, forming inversion dimers. The dimers are connected by N—H⋯S hydrogen bonds into layers parallel to (100). The H atoms of both methyl groups are disordered over two sets of sites and were refined with occupancy ratios of 0.5:0.5 and 0.75:0.25. |
format | Online Article Text |
id | pubmed-4331916 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-43319162015-02-20 Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide de Oliveira, Adriano Bof Näther, Christian Jess, Inke de Farias, Renan Lira Ribeiro, Iasmin Alves Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(11)H(13)N(3)O(2)S, there is a short intramolecular N—H⋯N contact. The benzo[d][1,3]dioxole ring system is approximately planar (r.m.s. deviation = 0.025 Å) and makes a dihedral angle of 56.83 (6)° with the mean plane of the methylthiosemicarbazone fragment [–N—N—C(=S)—N—C; maximum deviation = 0.1111 (14) Å for the imino N atom]. In the crystal, molecules are linked via pairs of N—H⋯S hydrogen bonds, forming inversion dimers. The dimers are connected by N—H⋯S hydrogen bonds into layers parallel to (100). The H atoms of both methyl groups are disordered over two sets of sites and were refined with occupancy ratios of 0.5:0.5 and 0.75:0.25. International Union of Crystallography 2015-01-01 /pmc/articles/PMC4331916/ /pubmed/25705494 http://dx.doi.org/10.1107/S2056989014026395 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 Näther, Christian Jess, Inke de Farias, Renan Lira Ribeiro, Iasmin Alves Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide |
title | Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide |
title_full | Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide |
title_fullStr | Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide |
title_full_unstemmed | Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide |
title_short | Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-methylhydrazine-1-carbothioamide |
title_sort | crystal structure of (e)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-n-methylhydrazine-1-carbothioamide |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4331916/ https://www.ncbi.nlm.nih.gov/pubmed/25705494 http://dx.doi.org/10.1107/S2056989014026395 |
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