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Diaqua-bis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-7H-purinato-?N)copper(II) dihydrate.

ABSTRACT: The title mononuclear copper(II) complex, [Cu(C(7)H(6)ClN(4)O(2))(2)(H(2)O)(2)]·2H(2)O, based on 8-chloro-theophylline (HCt), has the Cu atom at a center of symmetry in a slightly distorted trans square-planar geometry coordinated by two N atoms of two deprotonated HCt ligands and two O atoms of water mol-ecules. The crystal packing is stabilized by hydrogen bonds involving deprotonated HCt ligands, coordinated water mol-ecules and uncoordinated solvent water mol-ecules.

SUBMITTER: Deng JH

PROVIDER: S-EPMC2960592 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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Diaqua-bis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-7H-purinato-κN)copper(II) dihydrate.

Deng Ji-Hua JH Xiong Zhi-Xing ZX Yi Yan-Ping YP Yuan Lin L Guo Hui-Rui HR Guo Meng-Ping MP Liu Lin L

Acta crystallographica. Section E, Structure reports online 20080813 Pt 9

The title mononuclear copper(II) complex, [Cu(C(7)H(6)ClN(4)O(2))(2)(H(2)O)(2)]·2H(2)O, based on 8-chloro-theophylline (HCt), has the Cu atom at a center of symmetry in a slightly distorted trans square-planar geometry coordinated by two N atoms of two deprotonated HCt ligands and two O atoms of water mol-ecules. The crystal packing is stabilized by hydrogen bonds involving deprotonated HCt ligands, coordinated water mol-ecules and uncoordinated solvent water mol-ecules. ...[more]

PMID: 21201609

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Isoquinolinium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation.

Project description:The asymmetric unit of the title salt C9H8N(+)·C12H9N4O7 (-), which exhibits anti-convulsant and hypnotic activities, comprises one anion and one cation inter-acting via an N-H⋯O hydrogen bond. In the anion, the six-membered rings are inclined each to other at 42.78 (9)°. The nitro groups in the 2,4-di-nitro-phenyl fragment attached to the aromatic ring in the para and ortho positions are twisted from its plane by 3.1 (2) and 45.5 (2)°, respectively. In the crystal, weak C-H⋯O hydrogen bonds consolidate the crystal packing. The Hirshfeld surface analysis revealed that O⋯H/H⋯O inter-molecular contacts predominate in the crystal packing.

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Project description:The title complex, [Co(C(5)H(2)N(2)O(4))(C(14)H(8)N(4))(2)]·2H(2)O, features a slightly distorted octa-hedral geometry for Co due to the sterical requirements of the orotic acid and pyrazino[2,3-f][1,10]phenanthroline ligands. Inter-molecular hydrogen bonding between the uncoordinated water mol-ecules and the ligand stablizes the structure of the complex.

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N,N-Diethyl-2-hy-droxy-ethanaminium 2,6-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate dihydrate.

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Crystal structure and biological evaluation of 4-methyl-morpholin-4-ium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-tri-nitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

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Crystal structure of 4-amino-pyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate hemihydrate.

Project description:The title mol-ecular salt, C5H7N2 (+)·C12H8ClN4O7 (-)·0.5H2O, crystallizes as a hemihydrate. The two rings in the barbiturate anion are not coplanar but make a dihedral angle of 43.17?(16)°. The two nitro groups deviate from the ring to which they are attached; the nitro group ortho with respect to the ring junction is more deviated [39.3?(4)°] than that in the para position [4.2?(5)°], probably to overcome steric hindrance. As a result of this, the latter nitro group is more involved in delocalizing the negative charge of the anion than the former nitro group. In the crystal, the cations and anions are linked via N-H?O hydrogen bonds forming zigzag chains along [10-1]. The chains are linked by O-H?O and C-H?O hydrogen bonds, forming slabs lying parallel to (10-1). Further C-H?O hydrogen bonds link the slabs, forming a three-dimensional structure.

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Crystal structure of tetra-aquabis(1,3-dimethyl-2,6-dioxo-3,7-di-hydro-1H-purin-9-ido)magnesium.

Project description:The title complex, [Mg(C7H7N4O2)2(H2O)4], lies across an inversion centre and the Mg(II) atom is coordinated in a slightly distorted octa-hedral environment by four aqua ligands in the equatorial sites and two 1,3-dimethyl-2,6-dioxo-3,7-di-hydro-1H-purin-9-ide ligands, through imidazole ring N atoms, in the axial sites. An intra-molecular O-H⋯O hydrogen bond forms an S(7) graph-set motif. In the crystal, O-H⋯O and O-H⋯N hydrogen bonds link complex mol-ecules forming a three-dimensional network incorporating R 4 (2)(8) and R 2 (2)(18) graph-set motifs.

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Crystal structure of tri-methyl-ammonium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

Project description:The asymmetric unit of the title mol-ecular salt, C3H10N(+)·C12H9N4O7 (-) [alternative name: tri-methyl-ammonium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl barbiturate], contains one anion and two half-occupancy cations. The cations are disordered about inversion centres. The tetra-hydro-pyrimidine ring is essentially planar [maximum deviation = 0.007?(2)?Å] and forms a dihedral angle of 41.12?(6)° with the plane of the benzene ring. In the crystal, N-H?O hydrogen bonds link the cations to the anions.

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Trimethyl-ammonium 5-(2,4-dinitro-phenyl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate 0.125-hydrate.

Project description:The asymmetric unit of the title salt C3H10N(+)·C10H5N4O7 (-)·0.125H2O [trivial name: trimethyl-ammonium 5-(2,4-dinitro-phen-yl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water mol-ecule. In one of the cations, the C atoms are disordered over two sets of sites with refined occupancies of 0.538 (8) and 0.462 (8). In the anions, the dihedral angles between the pyrimidine and benzene rings are 42.77 (6) and 46.55 (7)°. In the crystal, N-H⋯O hydrogen bonds connect anions and cations into chains along [010]. Within these chains, R 2 (2)(8) ring motifs are formed by inversion-related barbiturate anions. The H atoms of the partial occupancy water mol-ecule were not located nor included in the refinement.

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