1,1′-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium] dibromide ethanol monosolvate monohydrate

In the title methylene-bridged di(tetrahydropyrimidinium) salt, C33H50N42+·2Br−·C2H5OH·H2O, the two tetrahydropyrimidinium 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 inclin...

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Veröffentlicht in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2013-09, Vol.69 (9), p.o1377-o1378
Hauptverfasser: Bian, Huanyu, Yang, Liangru, Yuan, Jinwei, Mao, Pu, Xiao, Yongmei
Format: Artikel
Sprache:eng
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Zusammenfassung:In the title methylene-bridged di(tetrahydropyrimidinium) salt, C33H50N42+·2Br−·C2H5OH·H2O, the two tetrahydropyrimidinium 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 tetrahydropyrimidinium rings are 1.314 (3) and 1.304 (3) Å, values typical for C=N double bonds. The distances between the methylene-bridge C atom and the linked tetrahydropyrimidinium N atom are 1.457 (3) and 1.465 (3) Å, values typical for C-N single bonds. The molecules co-crystallized with H2O and EtOH molecules from the solvent. In the crystal, there is a zigzag chain along [010] of water molecules 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 molecule. 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.
ISSN:1600-5368
1600-5368
DOI:10.1107/S1600536813021004