In the title salt, C(5)H(6)N(5) (+)·C(7)H(8)NO(2) (+)·2ClO(4) (-)·3H(2)O, the 3-carboxy-anilinium and adeninium cations are monoprotonated at the amino group and at a pyrimidine N atom respectively. In the crystal, the components are involved in extensive three-dimensional hydrogen-bonding networks composed of O-H⋯O, N-H⋯O, O-H⋯N, N-H⋯N and C-H⋯O inter-actions. Bifurcated hydrogen bonds are observed between perchlorate O atoms and adeninium cations.
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http://dx.doi.org/10.1107/S1600536809034199 | DOI Listing |
Inorg Chem
July 2021
Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Kraków, Poland.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2020
Institute of Low Temperature and Structure Research, Polish Academy of Science, PO Box 1410, Wroclaw 50950, Poland.
Due to the inherent geometrical interdependencies of nucleic acid structures, the ability to engineer biosensors that rely on the specific interactions of these compounds is of considerable importance. Additionally, sensing or screening in a label-free fashion is a capability of these structures that can be readily achieved by exploiting the fluorescent component. In this work, the [AdH][VO].
View Article and Find Full Text PDFIUCrJ
July 2018
Biological and Chemical Research Center, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, Warszawa 02-089, Poland.
This paper presents experimental charge-density studies of cytosinium chloride, adeninium chloride hemihydrate and guaninium dichloride crystals based on ultra-high-resolution X-ray diffraction data and extensive theoretical calculations. The results confirm that the cohesive energies of the studied systems are dominated by contributions from intermolecular electrostatic interactions, as expected for ionic crystals. Electrostatic interaction energies () usually constitute 95% of the total interaction energy.
View Article and Find Full Text PDFJ Biol Inorg Chem
January 2018
Fakultät Chemie und Chemische Biologie (CCB), Technische Universität Dortmund, 44221, Dortmund, Germany.
Structural variations of the well-known guanine quartet (G) motif in nucleic acid structures, namely substitution of two guanine bases (G) by two adenine (A) nucleobases in mutual trans positions, are discussed and studied by density functional theory (DFT) methods. This work was initiated by three findings, namely (1) that GA mismatches are compatible with complementary pairing patterns in duplex-DNA structures and can, in principle, be extended to quartet structures, (2) that GA pairs can come in several variations, including with a N1 protonated adeninium moiety (AH), and (3) that cross-linking of the major donor sites of purine nucleobases (N1 and N7) by transition metal ions of linear coordination geometries produces planar purine quartets, as demonstrated by some of us in the past. Here, possible structures of mixed AGAG quartets both in the presence of protons and alkali metal ions are discussed, and in particular, the existence of a putative four-purine, two-metal motif.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
February 2016
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Vecna pot 113, PO Box 537, SI-1000 Ljubljana, Slovenia.
In the title molecular salt, C12H10N5O(+)·NO3 (-), the adenine unit has an N (9)-protonated N(7)-H tautomeric form with non-protonated N(1) and N(3) atoms. The dihedral angle between the adenine ring system and the phenyl ring is 51.10 (10)°.
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