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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, C(33)H(50)N(4) (2+)·2Br(−)·C(2)H(5)OH·H(2)O, the two tetrahydropyrimidinium rings have envelope conformations with the central CH(2) C atom as the flap. Their mean planes are inclined to one another by 73.31 (13)° and the attached...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884396/ https://www.ncbi.nlm.nih.gov/pubmed/24427021 http://dx.doi.org/10.1107/S1600536813021004 |
Sumario: | In the title methylene-bridged di(tetrahydropyrimidinium) salt, C(33)H(50)N(4) (2+)·2Br(−)·C(2)H(5)OH·H(2)O, the two tetrahydropyrimidinium rings have envelope conformations with the central CH(2) 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 H(2)O 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. |
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