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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 ...

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Autores principales: Al-Abdullah, Ebtehal S., El-Emam, Ali A., Ghabbour, Hazem A., Chantrapromma, Suchada, Fun, Hoong-Kun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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.
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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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