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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 |
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International Union of Crystallography
2013
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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. |
format | Online Article Text |
id | pubmed-3884396 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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