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, C32H28N4O2S, 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 pla...
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International Union of Crystallography
2015
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719989/ |
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pubmed-4719989 |
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oai_dc |
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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 Data Reports The title compound, C32H28N4O2S, 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. |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Wang, Hewen |
| spellingShingle |
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 |
| author_facet |
Wang, Hewen |
| author_sort |
Wang, Hewen |
| 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_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_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_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 |
| description |
The title compound, C32H28N4O2S, 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. |
| publisher |
International Union of Crystallography |
| publishDate |
2015 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719989/ |
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1613526268220801024 |