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5-(Adamantan-1-yl)-3-(benzyl-sulfan-yl)-4-methyl-4H-1,2,4-triazole.

ABSTRACT: In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent mol-ecules with slightly different conformations. In one mol-ecule, 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 mol-ecule, whereas the corresponding angle is 51.53?(16)° in the other mol-ecule. In the crystal, mol-ecules are linked into a chain along the a axis by a weak C-H?N inter-action. Weak C-H?? inter-actions are also observed.

SUBMITTER: Al-Abdullah ES

PROVIDER: S-EPMC3414345 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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5-(Adamantan-1-yl)-3-(benzyl-sulfan-yl)-4-methyl-4H-1,2,4-triazole.

Al-Abdullah Ebtehal S ES El-Emam Ali A AA Ghabbour Hazem A HA Chantrapromma Suchada S Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20120710 Pt 8

In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent mol-ecules with slightly different conformations. In one mol-ecule, 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 mol-ecule, whereas the corresponding angle is 51. ...[more]

PMID: 22904878

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