Bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxypyrimidin-2-yl)glycyl-glycinato]triaquacalcium: coordination polymer chains linked by hydrogen bonds.

In the title compound, [Ca(C9H11N6O5)2(H2O)3], the Ca atom lies on a twofold rotation axis in C2/c and the three water molecules are all disordered, each over two sites having equal occupancy. The anion acts as a bridging ligand between pairs of Ca sites on the same twofold axis, thus forming a one-dimensional coordination polymer, with the chains lying along the twofold axes. These chains are linked by multiple O-H...O and N-H...O hydrogen bonds into a single three-dimensional framework.

[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)-glycylglycinato]aquapotassium, a three-dimensional coordination polymer.

In the title compound, polymeric potassium N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinate hydrate, (K(+).C(9)H(11)N(6)O(5)(-).H(2)O)(n), the hexacoordinate K(+) cation is linked to five different anions as well as to the water molecule, with K-O distances in the range 2.617 (2)-2.850 (2) A. Four of the O atoms in each anion coordinate to K centres, one of them acting as a bridging ligand, leading to the formation of nearly square centrosymmetric K(2)O(2) rings. The structure is analysed in terms of (010) metal-ligand sheets linked by [010] chains of fused rings.

N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular-electronic and supramolecular structures.

In each of N-(6-amino-3, 4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)valine, C(10)H(15)N(5)O(4) (3) (orthorhombic, P2(1)2(1)2(1)), N-(6-amino-3, 4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)serine monohydrate, C(8)H(11)N(5)O(5).H(2)O (4) (orthorhombic, P2(1)2(1)2(1)), and N-(6-amino-3, 4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)threonine, C(9)H(13)N(5)O(5)(5) (monoclinic, P2(1)), the C-nitroso fragments exhibit almost equal C-N and N-O bond lengths: the C-N range is 1. 315 (3)-1.329 (3) A and the N-O range is 1.293 (3)-1.326 (3) A. In each compound there are also very short intermolecular O-H.O hydrogen bonds, in which carboxyl groups act as hydrogen-bond donors to the nitrosyl O atoms: the O.O distances range from 2.440 (2) to 2. 504 (4) A and the O-H.O angles lie between 161 and 163 degrees. An interpretation of the relationship between the unusual intramolecular bond lengths and the very short intermolecular hydrogen bonds has been developed based on database analysis and computational modelling. In each of (3)-(5) there is an extensive network of intermolecular hydrogen bonds, generating three-dimensional frameworks in (3) and (5), and two-dimensional sheets in (4).