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1,3,5-Triaza-adamantan-7-amine.

ABSTRACT: The title compound, C(7)H(14)N(4), represents the first structurally characterized, isolated triaza-adamantane. In the crystal structure, weak inter-molecular N-H?N hydrogen bonds link the mol-ecules into columns about the crystallographic fourfold axis.

SUBMITTER: Thomson J

PROVIDER: S-EPMC2983202 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

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1,3,5-Triaza-adamantan-7-amine.

Thomson Jaclyn J Chisholm Danielle M DM Oliver Allen G AG McIndoe J Scott JS

Acta crystallographica. Section E, Structure reports online 20100925 Pt 10

The title compound, C(7)H(14)N(4), represents the first structurally characterized, isolated triaza-adamantane. In the crystal structure, weak inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into columns about the crystallographic fourfold axis. ...[more]

PMID: 21587609

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Enzymatic Approach to the Synthesis of Enantiomerically Pure Hydroxy Derivatives of 1,3,5-Triaza-7-phosphaadamantane.

Project description:A series of enantiomerically pure derivatives of 6-(1-hydroxyalkyl)-1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane 5 were successfully synthesized for the first time. A series of hydrolytic enzymes was applied in a stereoselective acetylation performed under kinetic resolution conditions. Although the secondary alcohols: α-aryl-hydroxymethyl-PTA (phosphines) 5b-d', PTA-oxides 8b-d', and PTA-sulfides 9b-d' were found to be totally unreactive in the presence of all the enzymes and various conditions applied, the primary alcohols, i.e., the hydroxymethyl derivatives PTA oxide 8a and PTA sulfide 9a, were successfully resolved into enantiomers with moderate to good enantioselectivity (up to 95%). The absolute configurations of the products were determined by an X-ray analysis and chemical correlation.

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N-(Anthracen-9-ylmeth-yl)adamantan-1-amine.

Project description:In the crystal stucture of the of the title compound, C(25)H(27)N, stong ?-? inter-actions are found between adjacent anthracene fragments, with a shortest centroid-centroid distance of 3.5750?(9)?Å.

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1,3,5-Triaza-7-Phosphaadamantane (PTA) as a 31P NMR Probe for Organometallic Transition Metal Complexes in Solution.

Project description:Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its 31P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this 31P chemical shift. This approach has been tested on a variety of the metals of groups 8-12 and molecular structures. General recommendations for appropriate basis sets are reported.

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3-Nitro-phenol-1,3,5-triazine-2,4,6-tri-amine (2/1).

Project description:The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitro-phenol mol-ecules. The mean planes of the 3-nitro-phenol mol-ecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, mol-ecules are linked via O-H⋯N, N-H⋯N and N-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.9823 (9) Å].

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Three-dimensional hydrogen-bonded supra-molecular assembly in tetrakis-(1,3,5-triaza-7-phosphaadamantane)copper(I) chloride hexa-hydrate.

Project description:The structure of the title compound, [Cu(PTA)(4)]Cl·6H(2)O (PTA is 1,3,5-triaza-7-phosphaadamantane, C(6)H(12)N(3)P), is composed of discrete monomeric [Cu(PTA)(4)](+) cations, chloride anions and uncoordinated water mol-ecules. The Cu(I) atom exhibits tetra-hedral coordination geometry, involving four symmetry-equivalent P-bound PTA ligands. The structure is extended to a regular three-dimensional supra-molecular framework via numerous equivalent O-H?N hydrogen bonds between all solvent water mol-ecules (six per cation) and all PTA N atoms, thus simultaneously bridging each [Cu(PTA)(4)](+) cation with 12 neighbouring units in multiple directions. The study also shows that PTA can be a convenient ligand in crystal engineering for the construction of supra-molecular architectures.

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Project description:Overheating can affect solubility or lipophilicity, among other properties, of some anticancer drugs. These temperature-dependent changes can improve efficiency and selectivity of the drugs, since they may affect their bioavailability, diffusion through cell membrane or activity. One recent approach to create thermosensitive molecules is the incorporation of fluorine atoms in the chemical structure, since fluor can tune some chemical properties such as binding affinity. Herein we report the anticancer effect of gold derivatives with phosphanes derived from 1,3,5-triaza-7-phosphaadamantane (PTA) with long hydrocarbon chains and the homologous fluorinated chains. Besides, we analysed the influence of temperature in the cytotoxic effect. The studied gold(I) complexes with phosphanes derived from PTA showed antiproliferative effect on human colon carcinoma cells (Caco-2/TC7 cell line), probably by inhibiting cellular TrxR causing a dysfunction in the intracellular redox state. In addition, the cell cycle was altered by the activation of p53, and the complexes produce apoptosis through mitochondrial depolarization and the consequent activation of caspase-3. Furthermore, the results suggest that this cytotoxic effect is enhanced by hyperthermia and the presence of polyfluorinated chains.

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4-Methyl-sulfanyl-6-(4-pyrid-yl)-1,3,5-triazin-2-amine.

Project description:In the title compound, C(9)H(9)N(5)S, the pyridyl and triazine rings make a dihedral angle of 4.8?(2)°. In the crystal, adjacent mol-ecules are bridged by an N-H?N hydrogen bond, forming a helical chain running along the b axis.

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Mechanochemical P-derivatization of 1,3,5-Triaza-7-Phosphaadamantane (PTA) and Silver-Based Coordination Polymers Obtained from the Resulting Phosphabetaines.

Project description:We have described earlier that in aqueous solutions, the reaction of 1,3,5-triaza-7-phosphaadamantane (PTA) with maleic acid yielded a phosphonium-alkanoate zwitterion. The same reaction with 2-methylmaleic acid (citraconic acid) proceeded much slower. It is reported here, that in the case of glutaconic and itaconic acids (constitutional isomers of citraconic acid), formation of the corresponding phosphabetaines requires significantly shorter reaction times. The new phosphabetaines were isolated and characterized by elemental analysis, multinuclear NMR spectroscopy and ESI-MS spectrometry. Furthermore, their molecular structures in the solid state were determined by single crystal X-ray diffraction (SC-XRD). Synthesis of the phosphabetaines from PTA and unsaturated dicarboxylic acids was also carried out mechanochemically with the use of a planetary ball mill, and the characteristics of the syntheses in solvent and under solvent-free conditions were compared. In aqueous solutions, the reaction of the new phosphabetaines with Ag(CF3SO3) yielded Ag(I)-based coordination polymers. According to the SC-XRD results, in these polymers the Ag(I)-ion coordinates to the N and O donor atoms of the ligands; however, Ag(I)-Ag(I) interactions were also identified. The Ag(I)-based coordination polymer (CP1.2) formed with the glutaconyl derivative of PTA (1) showed considerable antimicrobial activity against both Gram-negative and Gram-positive bacteria and yeast strains.

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5-(Adamantan-1-yl)-N-methyl-1,3,4-thia-diazol-2-amine.

Project description:In the title compound, C13H19N3S, the methyl-amine substituent is coplanar with the thia-diazole ring to which it is attached [C-N-C-S torsion angle = 175.9?(2)°] and the amine H atom is syn to the thia-diazole S atom. Supra-molecular chains along [101], sustained by N-H?N hydrogen bonding, feature in the crystal packing.

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6-(4-Methyl-phen-yl)-1,3,5-triazine-2,4-di-amine-benzoic acid (1/1).

Project description:The benzoic acid mol-ecule of the title adduct, C10H11N5·C7H6O2, is approximately planar, with a dihedral angle of 7.2?(3)° between the carb-oxy-lic acid group and the benzene ring. In the triazine mol-ecule, the plane of the triazine ring makes a dihedral angle of 28.85?(9)° with that of the adjacent benzene ring. In the crystal, the two components are linked by N-H?O and O-H?N hydrogen bonds with an R 2 (2)(8) motif, thus generating a 1 + 1 unit of triazine and benzoic acid mol-ecules. The acid-base units are further connected by N-H?N hydrogen bonds with R 2 (2)(8) motifs, forming a supra-molecular ribbon along [101]. The crystal structure also features weak ?-? [centroid-centroid distances = 3.7638?(12) and 3.6008?(12)?Å] and C-H?? inter-actions.

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