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N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate
The asymmetric unit of the title compound, C(14)H(22)N(4)O(2)·0.25C(6)H(14)·0.5H(2)O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-half n-hexane solvent molecule situated on an inversion center. In one indepen...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884292/ https://www.ncbi.nlm.nih.gov/pubmed/24454068 http://dx.doi.org/10.1107/S160053681302713X |
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author | Ośmiałowski, Borys Valkonen, Arto Chęcińska, Lilianna |
author_facet | Ośmiałowski, Borys Valkonen, Arto Chęcińska, Lilianna |
author_sort | Ośmiałowski, Borys |
collection | PubMed |
description | The asymmetric unit of the title compound, C(14)H(22)N(4)O(2)·0.25C(6)H(14)·0.5H(2)O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-half n-hexane solvent molecule situated on an inversion center. In one independent M molecule, one of the two tert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. The n-hexane solvent molecule is disordered between two conformations in the same ratio. The water molecule bridges two independent M molecules via O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds into a 2M·H(2)O unit, and these units are further linked by N—H⋯N hydrogen bonds into chains running in the [010] direction. Weak C—H⋯O interactions are observed between the adjacent chains. |
format | Online Article Text |
id | pubmed-3884292 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-38842922014-01-17 N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate Ośmiałowski, Borys Valkonen, Arto Chęcińska, Lilianna Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(14)H(22)N(4)O(2)·0.25C(6)H(14)·0.5H(2)O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-half n-hexane solvent molecule situated on an inversion center. In one independent M molecule, one of the two tert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. The n-hexane solvent molecule is disordered between two conformations in the same ratio. The water molecule bridges two independent M molecules via O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds into a 2M·H(2)O unit, and these units are further linked by N—H⋯N hydrogen bonds into chains running in the [010] direction. Weak C—H⋯O interactions are observed between the adjacent chains. International Union of Crystallography 2013-10-05 /pmc/articles/PMC3884292/ /pubmed/24454068 http://dx.doi.org/10.1107/S160053681302713X Text en © Ośmiałowski 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 Ośmiałowski, Borys Valkonen, Arto Chęcińska, Lilianna N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate |
title |
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate |
title_full |
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate |
title_fullStr |
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate |
title_full_unstemmed |
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate |
title_short |
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate |
title_sort | n-[2-(2,2-dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884292/ https://www.ncbi.nlm.nih.gov/pubmed/24454068 http://dx.doi.org/10.1107/S160053681302713X |
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