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5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent molecules with slightly different conformations. In one molecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 ...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3414345/ https://www.ncbi.nlm.nih.gov/pubmed/22904878 http://dx.doi.org/10.1107/S1600536812030784 |
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author | Al-Abdullah, Ebtehal S. El-Emam, Ali A. Ghabbour, Hazem A. Chantrapromma, Suchada Fun, Hoong-Kun |
author_facet | Al-Abdullah, Ebtehal S. El-Emam, Ali A. Ghabbour, Hazem A. Chantrapromma, Suchada Fun, Hoong-Kun |
author_sort | Al-Abdullah, Ebtehal S. |
collection | PubMed |
description | In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent molecules with slightly different conformations. In one molecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered molecule, whereas the corresponding angle is 51.53 (16)° in the other molecule. In the crystal, molecules are linked into a chain along the a axis by a weak C—H⋯N interaction. Weak C—H⋯π interactions are also observed. |
format | Online Article Text |
id | pubmed-3414345 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-34143452012-08-17 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole Al-Abdullah, Ebtehal S. El-Emam, Ali A. Ghabbour, Hazem A. Chantrapromma, Suchada Fun, Hoong-Kun Acta Crystallogr Sect E Struct Rep Online Organic Papers In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent molecules with slightly different conformations. In one molecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered molecule, whereas the corresponding angle is 51.53 (16)° in the other molecule. In the crystal, molecules are linked into a chain along the a axis by a weak C—H⋯N interaction. Weak C—H⋯π interactions are also observed. International Union of Crystallography 2012-07-10 /pmc/articles/PMC3414345/ /pubmed/22904878 http://dx.doi.org/10.1107/S1600536812030784 Text en © Al-Abdullah et al. 2012 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 | Organic Papers Al-Abdullah, Ebtehal S. El-Emam, Ali A. Ghabbour, Hazem A. Chantrapromma, Suchada Fun, Hoong-Kun 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole |
title | 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole |
title_full | 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole |
title_fullStr | 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole |
title_full_unstemmed | 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole |
title_short | 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole |
title_sort | 5-(adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4h-1,2,4-triazole |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3414345/ https://www.ncbi.nlm.nih.gov/pubmed/22904878 http://dx.doi.org/10.1107/S1600536812030784 |
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