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2-(4-Bromo-phen-yl)-3,4-dihydro-isoquinolin-2-ium thio-cyanate hemihydrate.

ABSTRACT: In the title hemihydrated salt, C(15)H(13)BrN(+)·NCS(-)·0.5H(2)O, the two benzene rings are aligned at a dihedral angle of 46.9?(1)°. The six-membered heterocycle of the dihydro-isoquinoline unit adopts a half-chair conformation. The water mol-ecule and thio-cyanate ion are linked by O-H?N hydrogen bonds, generating a four-membered ring motif. In addition, C-H?O and C-H?S inter-actions link the components into a chain along the c axis. ?-? inter-actions [centroid-centroid distance = 3.974?(2)?Å] link the chains into sheets and further ?-? [centroid-centroid distance = 3.746?(2)?Å] and C-H?? inter-actions give rise to a three-dimensional nework.

SUBMITTER: Ma Y 

PROVIDER: S-EPMC3201475 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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2-(4-Bromo-phen-yl)-3,4-dihydro-isoquinolin-2-ium thio-cyanate hemihydrate.

Ma Yanni Y   Cao Fangjun F   Zhu Bin B   Hu Weigang W   Zhou Le L  

Acta crystallographica. Section E, Structure reports online 20110930 Pt 10

In the title hemihydrated salt, C(15)H(13)BrN(+)·NCS(-)·0.5H(2)O, the two benzene rings are aligned at a dihedral angle of 46.9 (1)°. The six-membered heterocycle of the dihydro-isoquinoline unit adopts a half-chair conformation. The water mol-ecule and thio-cyanate ion are linked by O-H⋯N hydrogen bonds, generating a four-membered ring motif. In addition, C-H⋯O and C-H⋯S inter-actions link the components into a chain along the c axis. π-π inter-actions [centroid-centroid distance = 3.974 (2) Å]  ...[more]

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