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6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate

The asymmetric unit of the title compound, C(14)H(23)N(5)O(3)·2H(2)O, contains two crystallographically independent 6-amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one mol­ecules (A and B) with similar geometry and four water mol­ecules. In both independent mol­ecules, one of the amide groups is almo...

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Autores principales: Fun, Hoong-Kun, Balasubramani, Kasthuri, Hazra, Anita, Kumar Das, Manas, Goswami, Shyamaprosad
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969306/
https://www.ncbi.nlm.nih.gov/pubmed/21582786
http://dx.doi.org/10.1107/S1600536809019461
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author Fun, Hoong-Kun
Balasubramani, Kasthuri
Hazra, Anita
Kumar Das, Manas
Goswami, Shyamaprosad
author_facet Fun, Hoong-Kun
Balasubramani, Kasthuri
Hazra, Anita
Kumar Das, Manas
Goswami, Shyamaprosad
author_sort Fun, Hoong-Kun
collection PubMed
description The asymmetric unit of the title compound, C(14)H(23)N(5)O(3)·2H(2)O, contains two crystallographically independent 6-amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one mol­ecules (A and B) with similar geometry and four water mol­ecules. In both independent mol­ecules, one of the amide groups is almost coplanar with the pyrimidine ring [dihedral angle of 12.85 (9) in A and 12.30 (10)° in B], whereas the other amide group is significantly twisted away from it [dihedral angle is 72.18 (7) in A and 71.29 (7)° in B]. In each independent mol­ecule, an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. Mol­ecules A and B are linked into chains along the a axis by N—H⋯O and C—H⋯O hydrogen bonds. Adjacent chains are linked into a two-dimensional network parallel to the ac plane by water mol­ecules via N—H⋯O and O—H⋯O hydrogen bonds.
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spelling pubmed-29693062010-12-30 6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate Fun, Hoong-Kun Balasubramani, Kasthuri Hazra, Anita Kumar Das, Manas Goswami, Shyamaprosad Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(14)H(23)N(5)O(3)·2H(2)O, contains two crystallographically independent 6-amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one mol­ecules (A and B) with similar geometry and four water mol­ecules. In both independent mol­ecules, one of the amide groups is almost coplanar with the pyrimidine ring [dihedral angle of 12.85 (9) in A and 12.30 (10)° in B], whereas the other amide group is significantly twisted away from it [dihedral angle is 72.18 (7) in A and 71.29 (7)° in B]. In each independent mol­ecule, an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. Mol­ecules A and B are linked into chains along the a axis by N—H⋯O and C—H⋯O hydrogen bonds. Adjacent chains are linked into a two-dimensional network parallel to the ac plane by water mol­ecules via N—H⋯O and O—H⋯O hydrogen bonds. International Union of Crystallography 2009-06-06 /pmc/articles/PMC2969306/ /pubmed/21582786 http://dx.doi.org/10.1107/S1600536809019461 Text en © Fun et al. 2009 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
Fun, Hoong-Kun
Balasubramani, Kasthuri
Hazra, Anita
Kumar Das, Manas
Goswami, Shyamaprosad
6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate
title 6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate
title_full 6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate
title_fullStr 6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate
title_full_unstemmed 6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate
title_short 6-Amino-2,5-bis­(pivaloylamino)pyrimidin-4(3H)-one dihydrate
title_sort 6-amino-2,5-bis­(pivaloylamino)pyrimidin-4(3h)-one dihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969306/
https://www.ncbi.nlm.nih.gov/pubmed/21582786
http://dx.doi.org/10.1107/S1600536809019461
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AT hazraanita 6amino25bispivaloylaminopyrimidin43honedihydrate
AT kumardasmanas 6amino25bispivaloylaminopyrimidin43honedihydrate
AT goswamishyamaprosad 6amino25bispivaloylaminopyrimidin43honedihydrate