Crystal structure and Hirshfeld surface analysis of 6,6'-dimethyl-2,2'-bi-pyridine-1,1'-diium tetra-chlorido-cobaltate(II).

In the title mol-ecular salt, (CHN)[CoCl], the dihedral angle between the pyridine rings of the cation is 52.46 (9)° and the N-C-C-N torsion angle is -128.78 (14)°, indicating that the ring nitro-gen atoms are in -clinal conformation.

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetra-kis-(4-fluoro-phen-yl)-9-oxa-1,5-di-aza-tri-cyclo-[5.3.1.0]undeca-ne.

The title compound, CHFNO, crystallizes in the monoclinic space group 2/ with four mol-ecules in the unit cell. The compound was prepared by the NaBH reduction of 4,8,9,10-tetra-kis-(4-fluoro-phen-yl)-1,3-di-aza-adamantan-6-one in chloro-form and ethanol as solvent. The piperidine rings exhibit chair and boat conformations, and all four fluoro-phenyl groups are oriented in the equatorial direction.

Supra-molecular inter-actions in 2,6-di-amino-4-chloro-pyrimidin-1-ium 5-chloro-salicylate and bis-(2,6-di-amino-4-chloro-pyrimidin-1-ium) naphthalene-1,5-di-sulfonate.

The crystals of two new salts, 2,6-di-amino-4-chloro-pyrimidin-1-ium 5-chloro-salicylate, CHClN·CHClO, (I), and bis-(2,6-di-amino-4-chloro-pyrimidin-1-ium) naphthalene-1,5-di-sulfonate, 2CHClN·CHOS, (II), have been synthesized and characterized by single-crystal X-ray diffraction. In both compounds, the N atom of the pyrimidine group in between the amino substituents is protonated and the pyrimidinium cation forms a pair of N-H⋯O hydrogen bonds with the carboxyl-ate/sulfonate ion, leading to a robust (8) motif (supra-molecular heterosynthon). In compound (I), a self-complementary base pairing involving the other pyrimidinium ring nitro-gen atom and one of the amino groups a pair of N-H⋯N hydrogen bonds [(8) homosynthon] is also present.

Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs trimethoprim and pyrimethamine.

Nine salts of the antifolate drugs trimethoprim and pyrimethamine, namely, trimethoprimium [or 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium] 2,5-dichlorothiophene-3-carboxylate monohydrate (TMPDCTPC, 1:1), CHNO·CHClOS, (I), trimethoprimium 3-bromothiophene-2-carboxylate monohydrate, (TMPBTPC, 1:1:1), CHNO·CHBrOS·HO, (II), trimethoprimium 3-chlorothiophene-2-carboxylate monohydrate (TMPCTPC, 1:1:1), CHNO·CHClOS·HO, (III), trimethoprimium 5-methylthiophene-2-carboxylate monohydrate (TMPMTPC, 1:1:1), CHNO·CHOS·HO, (IV), trimethoprimium anthracene-9-carboxylate sesquihydrate (TMPAC, 2:2:3), CHNO·CHO·1.5HO, (V), pyrimethaminium [or 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium] 2,5-dichlorothiophene-3-carboxylate (PMNDCTPC, 1:1), CHClN·CHClOS, (VI), pyrimethaminium 5-bromothiophene-2-carboxylate (PMNBTPC, 1:1), CHClN·CHBrOS, (VII), pyrimethaminium anthracene-9-carboxylate ethanol monosolvate monohydrate (PMNAC, 1:1:1:1), CHClN·CHO·CHOH·HO, (VIII), and bis(pyrimethaminium) naphthalene-1,5-disulfonate (PMNNSA, 2:1), 2CHClN·CHOS, (IX), have been prepared and characterized by single-crystal X-ray diffraction. In all the crystal structures, the pyrimidine N1 atom is protonated.

Supramolecular architectures in the salt trimethoprimium ferrocene-1-carboxylate and the cocrystal 4-amino-5-chloro-2,6-dimethylpyrimidine-ferrocene-1-carboxylic acid (1/1).

In the salt trimethoprimium ferrocenecarboxylate [systematic name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium ferrocene-1-carboxylate], (CHNO)[Fe(CH)(CHO)], (I), of the antibacterial compound trimethoprim, the carboxylate group interacts with the protonated aminopyrimidine group of trimethoprim via two N-H...

Supra-molecular hydrogen-bonding patterns in a 1:1 co-crystal of the N(7)-H tautomeric form of -benzoyl-adenine with 4-hy-droxy-benzoic acid.

The asymmetric unit of the title co-crystal, CHNO·CHO, contains one mol-ecule of -benzoyl-adenine (BA) and one mol-ecule of 4-hy-droxy-benzoic acid (HBA). The -benzoyl-adenine (BA) has an N(7)-H tautomeric form with nonprotonated N-1 and N-3 atoms. This tautomeric form is stabilized by a typical intra-molecular N-H⋯O hydrogen bond between the carbonyl (C=O) group and the N(7)-H hydrogen on the Hoogsteen face of the purine ring, forming a graph-set (7) ring motif.

Supra-molecular architecture in a co-crystal of the N(7)-H tautomeric form of N (6)-benzoyl-adenine with adipic acid (1/0.5).

The asymmetric unit of the title co-crystal, C12H9N5O·0.5C6H10O4, consists of one mol-ecule of N (6)-benzoyl-adenine (BA) and one half-mol-ecule of adipic acid (AA), the other half being generated by inversion symmetry. The dihedral angle between the adenine and phenyl ring planes is 26.

Supramolecular hydrogen-bonding patterns in two cocrystals of the N(7)-H tautomeric form of N(6)-benzoyladenine: N(6)-benzoyladenine-3-hydroxypyridinium-2-carboxylate (1/1) and N(6)-benzoyladenine-DL-tartaric acid (1/1).

Two novel cocrystals of the N(7)-H tautomeric form of N(6)-benzoyladenine (BA), namely N(6)-benzoyladenine-3-hydroxypyridinium-2-carboxylate (3HPA) (1/1), C12H9N5O·C6H5NO3, (I), and N(6)-benzoyladenine-DL-tartaric acid (TA) (1/1), C12H9N5O·C4H6O6, (II), are reported. In both cocrystals, the N(6)-benzoyladenine molecule exists as the N(7)-H tautomer, and this tautomeric form is stabilized by intramolecular N-H···O hydrogen bonding between the benzoyl C=O group and the N(7)-H hydrogen on the Hoogsteen site of the purine ring, forming an S(7) motif. The dihedral angle between the adenine and phenyl planes is 0.