Unknown

Dataset Information

0

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

Json Xml
altmetric image

Publications

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]

Similar Datasets

Unknown 3,4,7-Trimethyl-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-d]pyridazin-5-ium thio-cyanate.
| S-EPMC3011493 | biostudies-literature
Unknown 4-Bromo-2-(5-bromo-thio-phen-2-yl)-1-[(5-bromo-thio-phen-2-yl)meth-yl]-5,6-dimethyl-1H-benzimidazole.
| S-EPMC3998606 | biostudies-literature
Unknown N-(3,4-Dichloro-phen-yl)thio-urea.
| S-EPMC2970483 | biostudies-literature
Unknown (3,4-Dimeth-oxy-phen-yl)[2-(thio-phen-2-ylcarbon-yl)phen-yl]methanone.
| S-EPMC3470204 | biostudies-literature
Unknown N-(2-Bromo-phen-yl)thio-urea.
| S-EPMC2983840 | biostudies-literature
Unknown 1-(3-Bromo-phen-yl)thio-urea.
| S-EPMC3414918 | biostudies-literature
Unknown 5-Bromo-2-(thio-phen-2-yl)-1-(thio-phen-2-ylmeth-yl)-1H-benzimidazole.
| S-EPMC3515228 | biostudies-literature
Unknown Bis(2-meth-oxy-6-{[2-(methyl-ammonio)eth-yl]imino-meth-yl}phenolato)thio-cyanato-zinc(II) thio-cyanate hemihydrate.
| S-EPMC2969465 | biostudies-literature
Unknown 2-(4-Bromo-phen-yl)-N-(3,4-di-fluoro-phen-yl)acetamide.
| S-EPMC3685057 | biostudies-literature
Unknown 2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl thio-phene-2-carboxyl-ate.
| S-EPMC3295523 | biostudies-literature