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Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one

The title compound, C(32)H(28)N(4)O(2)S, crystallizes as a racemate. In the mol­ecule, the bond-angle sum at the C atom of the sulfanyl­idene entity bound to the triazole ring is 360°, with an annular N—C—N bond angle of 102.6 (2)° and two larger N—C—S angles of 127.3 (2) and 130.1 (2)°. The essenti...

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Autor principal: Wang, Hewen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719989/
https://www.ncbi.nlm.nih.gov/pubmed/26870508
http://dx.doi.org/10.1107/S2056989015023804
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author Wang, Hewen
author_facet Wang, Hewen
author_sort Wang, Hewen
collection PubMed
description The title compound, C(32)H(28)N(4)O(2)S, crystallizes as a racemate. In the mol­ecule, the bond-angle sum at the C atom of the sulfanyl­idene entity bound to the triazole ring is 360°, with an annular N—C—N bond angle of 102.6 (2)° and two larger N—C—S angles of 127.3 (2) and 130.1 (2)°. The essentially planar 1,2,4-triazole ring (r.m.s. deviation = 0.013 Å) is nearly perpendicular to the phenylpropanone and methoxyphenyl rings , making dihedral angles of 76.9 (2) and 85.2 (2)°, respectively and subtends dihedral angles of 17.6 (2) and 40.3 (2)° with the tolyl and benzylideneamino rings, respectively. There is no π–π stacking between the mol­ecules. The crystal packing is dominated by weak C—H⋯O and C—H⋯N inter­actions, leading to a three-dimensional network structure. An intra­molecular C—H⋯S inter­action also occurs.
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spelling pubmed-47199892016-02-11 Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one Wang, Hewen Acta Crystallogr E Crystallogr Commun Data Reports The title compound, C(32)H(28)N(4)O(2)S, crystallizes as a racemate. In the mol­ecule, the bond-angle sum at the C atom of the sulfanyl­idene entity bound to the triazole ring is 360°, with an annular N—C—N bond angle of 102.6 (2)° and two larger N—C—S angles of 127.3 (2) and 130.1 (2)°. The essentially planar 1,2,4-triazole ring (r.m.s. deviation = 0.013 Å) is nearly perpendicular to the phenylpropanone and methoxyphenyl rings , making dihedral angles of 76.9 (2) and 85.2 (2)°, respectively and subtends dihedral angles of 17.6 (2) and 40.3 (2)° with the tolyl and benzylideneamino rings, respectively. There is no π–π stacking between the mol­ecules. The crystal packing is dominated by weak C—H⋯O and C—H⋯N inter­actions, leading to a three-dimensional network structure. An intra­molecular C—H⋯S inter­action also occurs. International Union of Crystallography 2015-12-24 /pmc/articles/PMC4719989/ /pubmed/26870508 http://dx.doi.org/10.1107/S2056989015023804 Text en © Hewen Wang 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
Wang, Hewen
Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one
title Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one
title_full Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one
title_fullStr Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one
title_full_unstemmed Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one
title_short Crystal structure of (E)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1H-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one
title_sort crystal structure of (e)-3-[4-(benzyl­idene­amino)-5-sulfanyl­idene-3-(p-tol­yl)-4,5-di­hydro-1h-1,2,4-triazol-1-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl­propan-1-one
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719989/
https://www.ncbi.nlm.nih.gov/pubmed/26870508
http://dx.doi.org/10.1107/S2056989015023804
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