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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...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2009
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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. |
format | Text |
id | pubmed-2969306 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT funhoongkun 6amino25bispivaloylaminopyrimidin43honedihydrate AT balasubramanikasthuri 6amino25bispivaloylaminopyrimidin43honedihydrate AT hazraanita 6amino25bispivaloylaminopyrimidin43honedihydrate AT kumardasmanas 6amino25bispivaloylaminopyrimidin43honedihydrate AT goswamishyamaprosad 6amino25bispivaloylaminopyrimidin43honedihydrate |