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Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate
The title molecule, C(19)H(22)N(6)O(2)S(2), has crystallographically imposed C (2) symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the cryst...
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/PMC4518929/ https://www.ncbi.nlm.nih.gov/pubmed/26279946 http://dx.doi.org/10.1107/S2056989015012074 |
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author | Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet Younes, Sabry H. H. Albayati, Mustafa R. |
author_facet | Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet Younes, Sabry H. H. Albayati, Mustafa R. |
author_sort | Mague, Joel T. |
collection | PubMed |
description | The title molecule, C(19)H(22)N(6)O(2)S(2), has crystallographically imposed C (2) symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N—H⋯O and N—H⋯S interactions link the molecules, forming a three-dimensional network encompassing channels running parallel to the c axis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent molecules in these channels was removed with the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The stated crystal data for M (r), μ etc. do not take these into account. |
format | Online Article Text |
id | pubmed-4518929 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-45189292015-08-14 Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet Younes, Sabry H. H. Albayati, Mustafa R. Acta Crystallogr E Crystallogr Commun Data Reports The title molecule, C(19)H(22)N(6)O(2)S(2), has crystallographically imposed C (2) symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N—H⋯O and N—H⋯S interactions link the molecules, forming a three-dimensional network encompassing channels running parallel to the c axis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent molecules in these channels was removed with the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The stated crystal data for M (r), μ etc. do not take these into account. International Union of Crystallography 2015-06-30 /pmc/articles/PMC4518929/ /pubmed/26279946 http://dx.doi.org/10.1107/S2056989015012074 Text en © Mague 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 Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet Younes, Sabry H. H. Albayati, Mustafa R. Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate |
title | Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate |
title_full | Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate |
title_fullStr | Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate |
title_full_unstemmed | Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate |
title_short | Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate |
title_sort | crystal structure of [(e)-({2-[3-(2-{(1e)-[(carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea with an unknown solvate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4518929/ https://www.ncbi.nlm.nih.gov/pubmed/26279946 http://dx.doi.org/10.1107/S2056989015012074 |
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