1,1'-Methyl-enebis[3-(2,6-diiso-propyl-phen-yl)-3,4,5,6-tetra-hydro-pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate.

ABSTRACT: In the title methyl-ene-bridged di(tetra-hydro-pyrimidinium) salt, C33H50N4 (2+)·2Br(-)·C2H5OH·H2O, the two tetra-hydro-pyrimidinium rings have envelope conformations with the central CH2 C atom as the flap. Their mean planes are inclined to one another by 73.31?(13)° and the attached benzene rings are inclined to one another by 67.39?(15)°. The methylene-C-N bond lengths in the tetra-hydro-pyrimidinium rings are 1.314?(3) and 1.304?(3)?Å, values typical for C=N double bonds. The distances between the methyl-ene-bridge C atom and the linked tetra-hydro-pyrimidinium N atom are 1.457?(3) and 1.465?(3)?Å, values typical for C-N single bonds. The mol-ecules co-crystallized with H2O and EtOH mol-ecules from the solvent. In the crystal, there is a zigzag chain along [010] of water mol-ecules linked by one of the Br(-) anions via O-H?Br hydrogen bonds. The second Br(-) anion is hydrogen bonded (O-H?Br) to the ethanol solvent mol-ecule. There are also a number of C-H?Br and C-H?O hydrogen bonds present, leading to the formation of a two-dimensional network lying parallel to the bc plane.

SUBMITTER: Bian H 

PROVIDER: S-EPMC3884396 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature