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rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate
In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexahydropyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the ethoxycarbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the ben...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3515195/ https://www.ncbi.nlm.nih.gov/pubmed/23284422 http://dx.doi.org/10.1107/S1600536812041013 |
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author | Li, Yong-Qiang Ju, Zhi-Yu |
author_facet | Li, Yong-Qiang Ju, Zhi-Yu |
author_sort | Li, Yong-Qiang |
collection | PubMed |
description | In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexahydropyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the ethoxycarbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring. The molecular conformation is stabilized by an intramolecular hydroxyl O—H⋯O(carboxyl) hydrogen bond, generating an S(6) ring. In the crystal, pairs of N—H⋯S and N–H⋯O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R (2) (2)(8) and R (2) (2)(16), respectively. |
format | Online Article Text |
id | pubmed-3515195 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-35151952013-01-02 rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate Li, Yong-Qiang Ju, Zhi-Yu Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexahydropyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the ethoxycarbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring. The molecular conformation is stabilized by an intramolecular hydroxyl O—H⋯O(carboxyl) hydrogen bond, generating an S(6) ring. In the crystal, pairs of N—H⋯S and N–H⋯O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R (2) (2)(8) and R (2) (2)(16), respectively. International Union of Crystallography 2012-10-10 /pmc/articles/PMC3515195/ /pubmed/23284422 http://dx.doi.org/10.1107/S1600536812041013 Text en © Li and Ju 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 Li, Yong-Qiang Ju, Zhi-Yu rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
title |
rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
title_full |
rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
title_fullStr |
rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
title_full_unstemmed |
rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
title_short |
rac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
title_sort | rac-ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3515195/ https://www.ncbi.nlm.nih.gov/pubmed/23284422 http://dx.doi.org/10.1107/S1600536812041013 |
work_keys_str_mv | AT liyongqiang racethyl4hydroxy4trifluoromethyl6245trimethoxyphenyl2thio13diazinane5carboxylate AT juzhiyu racethyl4hydroxy4trifluoromethyl6245trimethoxyphenyl2thio13diazinane5carboxylate |