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

ABSTRACT: 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 mol-ecules (A and B) with similar geometry and four water mol-ecules. In both independent mol-ecules, 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 mol-ecule, an intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. Mol-ecules 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 mol-ecules via N-H?O and O-H?O hydrogen bonds.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2969306 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

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

Fun Hoong-Kun HK Balasubramani Kasthuri K Hazra Anita A Kumar Das Manas M Goswami Shyamaprosad S

Acta crystallographica. Section E, Structure reports online 20090606 Pt 7

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 mol-ecules (A and B) with similar geometry and four water mol-ecules. In both independent mol-ecules, 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 ...[more]

PMID: 21582786

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