Key indicatorsSingle-crystal X-ray study T = 298 K Mean (C-C) = 0.005 Å R factor = 0.063 wR factor = 0.167 Data-to-parameter ratio = 12.3For details of how these key indicators were automatically derived from the article, see
Key indicators: single-crystal X-ray study; T = 273 K; mean (C-C) = 0.004 Å; disorder in main residue; R factor = 0.069; wR factor = 0.169; data-to-parameter ratio = 12.2.The title compound, C 11 H 14 N 4 O 4 ÁC 3 H 4 O 2 , a 1:1 doxofyllineacrylic acid complex, forms via O-HÁ Á ÁN and C-HÁ Á ÁO hydrogen bonds in the solid state. Dimers of (I) aggregate via methyl-acid C-HÁ Á ÁO interactions about inversion centres, and the three-dimensional structure arises fromstacking interactions of the purine molecules.
The title compound [systematic name: (S)-1,3-dicarboxypropanaminium chloride], C5H10NO4
+·Cl−, has been investigated previously by Dawson [Acta Cryst. (1953). 6, 81–83], with R = 0.106 and without the location of H atoms, and then by Sequeira, Rajagopal & Chidambaram [Acta Cryst. (1972). B28, 2514–2519] using neutron diffraction with R = 0.043. The present determination at 153 K has R = 0.017 and all the H atoms are located. There are obvious differences in some C—C bond lengths between the present and previous studies. In the present structure, l-glutamic acid is protonated and is linked to the Cl− anion by an O—H⋯Cl hydrogen bond. The crystal structure is established by a three-dimensional network of O—H⋯O, N—H⋯O and N—H⋯Cl hydrogen bonds.
In the crystal structure of the title compound, C14H11Cl2F3N4O2, pairs of molecules are held together by O—H...O hydrogen bonds between the carboxyl groups, forming a centrosymmetric dimer. In the molecule, the dihedral angle between the pyrazole and benzene rings is 77.1 (3)°. The F atoms of the trifluoromethyl group are disordered over two positions with approximately equal occupancies.
In the title compound, [CuCl2(C4H9NO)(C6H18N3OP)], the Cu atom is situated in a slightly distorted tetrahedral coordination geometry. The H—N bond of morpholine is in the axial position.
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