1,3,7-Trimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pteridine-6-carboxylic acid hemihydrate.
Acta Crystallogr Sect E Struct Rep Online
; 66(Pt 3): o719-20, 2010 Feb 27.
Article
em En
| MEDLINE
| ID: mdl-21580456
In the title compound, C(10)H(10)N(4)O(4)·0.5H(2)O, the two rings of the pteridine system are nearly coplanar [dihedral angle = 4.25â
(9)°]. The atoms of the carboxyl group are also coplanar with the pteridine unit [r.m.s. deviation from the mean plane of the pteridine skeleton = 0.092â
(2)â
Å]. In the crystal, the presence of the water molecule of crystallization (O atom site symmetry 2) leads to a hydrogen-bonding pattern different from the one shown by many carboxylic acid compounds (dimers formed through O-Hâ¯O hydrogen bonds between neighbouring carboxyl groups): in the present structure, the water mol-ecule, which lies on a binary axis, acts as a bridge between two mol-ecules, forming a hydrogen-bonded dimer. In addition to the hydrogen bonds, there are π-π ring stacking inter-actions involving the pyrimidine and pyrazine rings [centroid-centroid distance = 3.689â
(1)Å], and two different pyrazine rings [centroid-centroid distance = 3.470â
(1)Å]. Finally, there is a C-Oâ¯π contact involving a carboxyl-ate C-O and the pyrimidine ring with a short Oâ¯Cg distance of 2.738â
(2)â
Å.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Acta Crystallogr Sect E Struct Rep Online
Ano de publicação:
2010
Tipo de documento:
Article
País de publicação:
Estados Unidos