N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate

In the title compound, C(21)H(22)F(2)N(6)O(4)·0.62CH(2)Cl(2), the difluoro-substituted benzene ring forms dihedral angles of 54.6 (3)° with the mean plane of the thymine ring and 50.9 (2)° with the triazole ring. The dihedral angle between the thymine and triazole rings is 7.4 (3)°. In the crystal,...

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Autores principales: Wang, Nan, Guo, Huan-Mei, Hou, Gui-Ge, Hu, Xin-Yue, Meng, Qing-Guo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200716/
https://www.ncbi.nlm.nih.gov/pubmed/22059025
http://dx.doi.org/10.1107/S1600536811034295
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author Wang, Nan
Guo, Huan-Mei
Hou, Gui-Ge
Hu, Xin-Yue
Meng, Qing-Guo
author_facet Wang, Nan
Guo, Huan-Mei
Hou, Gui-Ge
Hu, Xin-Yue
Meng, Qing-Guo
author_sort Wang, Nan
collection PubMed
description In the title compound, C(21)H(22)F(2)N(6)O(4)·0.62CH(2)Cl(2), the difluoro-substituted benzene ring forms dihedral angles of 54.6 (3)° with the mean plane of the thymine ring and 50.9 (2)° with the triazole ring. The dihedral angle between the thymine and triazole rings is 7.4 (3)°. In the crystal, inter­molecular N—H⋯N and O—H⋯O hydrogen bonds link the main mol­ecules into chains along [10[Image: see text]]. The CH(2)Cl(2) solvent mol­ecule was refined as partial occupancy over two sets of sites with refined occupancies of 0.308 (9) and 0.310 (8).
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spelling pubmed-32007162011-11-06 N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate Wang, Nan Guo, Huan-Mei Hou, Gui-Ge Hu, Xin-Yue Meng, Qing-Guo Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(21)H(22)F(2)N(6)O(4)·0.62CH(2)Cl(2), the difluoro-substituted benzene ring forms dihedral angles of 54.6 (3)° with the mean plane of the thymine ring and 50.9 (2)° with the triazole ring. The dihedral angle between the thymine and triazole rings is 7.4 (3)°. In the crystal, inter­molecular N—H⋯N and O—H⋯O hydrogen bonds link the main mol­ecules into chains along [10[Image: see text]]. The CH(2)Cl(2) solvent mol­ecule was refined as partial occupancy over two sets of sites with refined occupancies of 0.308 (9) and 0.310 (8). International Union of Crystallography 2011-08-27 /pmc/articles/PMC3200716/ /pubmed/22059025 http://dx.doi.org/10.1107/S1600536811034295 Text en © Wang et al. 2011 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
Wang, Nan
Guo, Huan-Mei
Hou, Gui-Ge
Hu, Xin-Yue
Meng, Qing-Guo
N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate
title N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate
title_full N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate
title_fullStr N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate
title_full_unstemmed N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate
title_short N-Cyclo­propyl-N-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1H-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate
title_sort n-cyclo­propyl-n-[2-(2,4-difluoro­phen­yl)-2-hy­droxy-1-(1h-1,2,4-triazol-1-yl)prop­yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetra­hydro­pyrimidin-1-yl)acetamide dichloro­methane 0.62-solvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200716/
https://www.ncbi.nlm.nih.gov/pubmed/22059025
http://dx.doi.org/10.1107/S1600536811034295
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