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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...

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Autores principales: Ośmiałowski, Borys, Valkonen, Arto, Chęcińska, Lilianna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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.
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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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