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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...

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Autores principales: Bian, Huanyu, Yang, Liangru, Yuan, Jinwei, Mao, Pu, Xiao, Yongmei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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
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author Bian, Huanyu
Yang, Liangru
Yuan, Jinwei
Mao, Pu
Xiao, Yongmei
author_facet Bian, Huanyu
Yang, Liangru
Yuan, Jinwei
Mao, Pu
Xiao, Yongmei
author_sort Bian, Huanyu
collection PubMed
description 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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spelling pubmed-38843962014-01-14 1,1′-Methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate Bian, Huanyu Yang, Liangru Yuan, Jinwei Mao, Pu Xiao, Yongmei Acta Crystallogr Sect E Struct Rep Online Organic Papers 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. International Union of Crystallography 2013-08-03 /pmc/articles/PMC3884396/ /pubmed/24427021 http://dx.doi.org/10.1107/S1600536813021004 Text en © Bian et al. 2013 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Bian, Huanyu
Yang, Liangru
Yuan, Jinwei
Mao, Pu
Xiao, Yongmei
1,1′-Methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
title 1,1′-Methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
title_full 1,1′-Methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
title_fullStr 1,1′-Methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
title_full_unstemmed 1,1′-Methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
title_short 1,1′-Methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
title_sort 1,1′-methyl­enebis[3-(2,6-diiso­propyl­phen­yl)-3,4,5,6-tetra­hydro­pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884396/
https://www.ncbi.nlm.nih.gov/pubmed/24427021
http://dx.doi.org/10.1107/S1600536813021004
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