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1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate
The asymmetric unit of the compound, C(20)H(26)N(2)O(5)·0.5C(2)H(5)OH, consists of two tetrahydropyrimidine-2,4-dione molecules and an ethanol molecule. The pyrimidine rings are nearly planar (r.m.s. deviation = 0.006 Å in one molecule and 0.009 Å in the other); the C atom at the 5-position dev...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2012
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3275033/ https://www.ncbi.nlm.nih.gov/pubmed/22346978 http://dx.doi.org/10.1107/S1600536811055693 |
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author | El-Brollosy, Nasser R. El-Emam, Ali A. Al-Deeb, Omar A. Ng, Seik Weng |
author_facet | El-Brollosy, Nasser R. El-Emam, Ali A. Al-Deeb, Omar A. Ng, Seik Weng |
author_sort | El-Brollosy, Nasser R. |
collection | PubMed |
description | The asymmetric unit of the compound, C(20)H(26)N(2)O(5)·0.5C(2)H(5)OH, consists of two tetrahydropyrimidine-2,4-dione molecules and an ethanol molecule. The pyrimidine rings are nearly planar (r.m.s. deviation = 0.006 Å in one molecule and 0.009 Å in the other); the C atom at the 5-position deviates by 0.083 (3) Å [0.064 (3) Å in the second molecule] from the mean plane and the C atom at the 6-position by 0.034 (3) Å [0.082 (3) Å in the second molecule]. In each molecule, the benzene ring is nearly perpendicular to the pyrimidine ring, the dihedral angle is 88.51 (8)° in one molecule and 84.70 (8)° in the other. The amino group of each tetrahydropyrimidine-2,4-dione molecule is a hydrogen-bond donor to the exocyclic O atom at the 2-position of an adjacent molecule, the hydrogen bond generating an inversion dimer in each case. The ethanol molecule forms a hydrogen bond to the methoxy O atom of one of two independent molecules. |
format | Online Article Text |
id | pubmed-3275033 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-32750332012-02-15 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate El-Brollosy, Nasser R. El-Emam, Ali A. Al-Deeb, Omar A. Ng, Seik Weng Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the compound, C(20)H(26)N(2)O(5)·0.5C(2)H(5)OH, consists of two tetrahydropyrimidine-2,4-dione molecules and an ethanol molecule. The pyrimidine rings are nearly planar (r.m.s. deviation = 0.006 Å in one molecule and 0.009 Å in the other); the C atom at the 5-position deviates by 0.083 (3) Å [0.064 (3) Å in the second molecule] from the mean plane and the C atom at the 6-position by 0.034 (3) Å [0.082 (3) Å in the second molecule]. In each molecule, the benzene ring is nearly perpendicular to the pyrimidine ring, the dihedral angle is 88.51 (8)° in one molecule and 84.70 (8)° in the other. The amino group of each tetrahydropyrimidine-2,4-dione molecule is a hydrogen-bond donor to the exocyclic O atom at the 2-position of an adjacent molecule, the hydrogen bond generating an inversion dimer in each case. The ethanol molecule forms a hydrogen bond to the methoxy O atom of one of two independent molecules. International Union of Crystallography 2012-01-11 /pmc/articles/PMC3275033/ /pubmed/22346978 http://dx.doi.org/10.1107/S1600536811055693 Text en © El-Brollosy et al. 2012 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 El-Brollosy, Nasser R. El-Emam, Ali A. Al-Deeb, Omar A. Ng, Seik Weng 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
title | 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
title_full | 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
title_fullStr | 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
title_full_unstemmed | 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
title_short | 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
title_sort | 1-[(cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3275033/ https://www.ncbi.nlm.nih.gov/pubmed/22346978 http://dx.doi.org/10.1107/S1600536811055693 |
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