Crystal structures of N6-modified-amino acid nucleobase analogs(iii): adenine–valeric acid, adenine–hexanoic acid and adenine–gabapentine

2020 ◽  
Vol 44 (28) ◽  
pp. 12236-12246 ◽  
Author(s):  
Angel García-Raso ◽  
Angel Terrón ◽  
Bartomeu Balle ◽  
Adela López-Zafra ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Amino Acid ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Hexanoic Acid ◽  
Valeric Acid ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography

H-bonding networks, anion–π and π–π interactions in the crystal structures of N6-modified-amino acid adenine analogs are investigated by means of DFT calculations and X-ray crystallography analysis.

Crystal structures of N6-modified-amino acid related nucleobase analogs (II): hybrid adenine-β-alanine and adenine-GABA molecules

2019 ◽  
Vol 43 (24) ◽  
pp. 9680-9688 ◽  
Author(s):  
Angel García-Raso ◽  
Angel Terrón ◽  
Adela López-Zafra ◽  
Andrés García-Viada ◽  
Agostina Barta ◽  
...  
Keyword(s):  
Amino Acid ◽  
Dft Calculations ◽  
Crystal Structures ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography

H-Bonding networks and anion–π interactions in the crystal structures of N6-modified-amino acid adenine analogs are investigated using X-ray crystallography and DFT calculations.

Crystal structures of N6-modified-aminoacid/peptide nucleobase analogs: hybrid adenine–glycine and adenine–glycylglycine molecules

2018 ◽  
Vol 42 (18) ◽  
pp. 14742-14750 ◽  
Author(s):  
Angel García-Raso ◽  
Angel Terrón ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Jhon J. Molina ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography

Anion–π interactions in crystal structures of N6-modified-aminoacid and dipeptide adenine analogs are investigated using X-ray crystallography and DFT calculations.

On the importance of antiparallel π–π interactions in the solid state of isatin-based hydrazides

2019 ◽  
Vol 43 (21) ◽  
pp. 8122-8131 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Maryam Arif ◽  
Farah Jabeen ◽  
Haroon Ahmed Khan ◽  
Khawaja Ansar Yasin ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Crystal Structures ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography ◽  
Isatin Derivatives

Cooperative H-bonding and antiparallel π–π interactions in crystal structures of isatin derivatives are investigated using X-ray crystallography and DFT calculations.

Crystal structures of non-proteinogenic amino acid peroxosolvates: rare example of H-bonded hydrogen peroxide chains

CrystEngComm ◽  
2018 ◽  
Vol 20 (46) ◽  
pp. 7413-7416 ◽  
Author(s):  
Mger A. Navasardyan ◽  
Dmitry A. Grishanov ◽  
Tatiana A. Tripol'skaya ◽  
Lyudmila G. Kuz'mina ◽  
Petr V. Prikhodchenko ◽  
...  
Keyword(s):  
Amino Acids ◽  
Hydrogen Peroxide ◽  
Amino Acid ◽  
Crystal Structures ◽  
Proteinogenic Amino Acid ◽  
X Ray ◽  
X Ray Crystallography

Novel peroxosolvates of the non-proteinogenic amino acids sarcosine C3H7NO2·H2O2 (1) and phenylserine C9H11NO3·H2O2 (2) were prepared and their structures were determined by X-ray crystallography.

Synthesis, crystal structures, photophysical, electrochemical studies, DFT and TD-DFT calculations and Hirshfeld analysis of new 2,2′:6′,2′′-terpyridine ligands with pendant 4′-(trimethoxyphenyl) groups and their homoleptic ruthenium complexes

2020 ◽  
Vol 44 (27) ◽  
pp. 11471-11489 ◽  
Author(s):  
Golla Ramesh ◽  
Raghavendra Kumar P. ◽  
Manohar Pillegowda ◽  
Ganga Periyasamy ◽  
P. A. Suchetan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Emission Spectra ◽  
Electrochemical Studies ◽  
Absorption And Emission ◽  
X Ray ◽  
Π Interactions ◽  
Td Dft ◽  
Hirshfeld Analysis ◽  
Terpyridine Ligands

[Ru(L1)2](PF6)2 (1) and [Ru(L2)2](PF6)2 (2): X-ray structures, CH⋯F/O, OH⋯F/N, CH⋯O/π, π⋯π interactions, absorption and emission spectra, DFT/TD-DFT, Hirshfeld analysis.

scholarly journals A mixed chirality α-helix in a stapled bicyclic and a linear antimicrobial peptide revealed by X-ray crystallography

2021 ◽  
Author(s):  
Stéphane Baeriswyl ◽  
Hippolyte Personne ◽  
Ivan Di Bonaventura ◽  
Thilo Köhler ◽  
Christian van Delden ◽  
...  
Keyword(s):  
Antimicrobial Peptides ◽  
Antimicrobial Peptide ◽  
Crystal Structures ◽  
X Ray ◽  
X Ray Crystallography ◽  
Α Helix

We report the first X-ray crystal structures of mixed chirality α-helices comprising only natural residues as the example of bicyclic and linear membrane disruptive amphiphilic antimicrobial peptides containing seven l- and four d-residues.

Bis(1-phenyl-1-propyne) complexes of tungsten(II): crystal structures of [WI2(CO)(NCR)(η2-MeC2Ph)2] (R = Me, Et, or Ph)

2001 ◽  
Vol 79 (3) ◽  
pp. 263-271
Author(s):  
Paul K Baker ◽  
Michael GB Drew ◽  
Deborah S Evans
Keyword(s):  
Carbon Monoxide ◽  
Solid State ◽  
Crystal Structures ◽  
Octahedral Geometry ◽  
X Ray ◽  
X Ray Crystallography ◽  
Alkyne Complexes ◽  
First Time

Reaction of [WI2(CO)3(NCMe)2] with two equivalents of 1-phenyl-1-propyne (MeC2Ph) in CH2Cl2, and in the absence of light, gave the bis(1-phenyl-1-propyne) complex [WI2(CO)(NCMe)(η2-MeC2Ph)2] (1) in 77% yield. Treatment of equimolar quantities of 1 and NCR (R = Et, i-Pr, t-Bu, Ph) in CH2Cl2 afforded the nitrile-exchanged products, [WI2(CO)(NCR)(η2-MeC2Ph)2] (2-5) (R = Et (2), i-Pr (3), t-Bu (4), Ph (5)). Complexes 1, 2, and 5 were structurally characterized by X-ray crystallography. All three structures have the same pseudo-octahedral geometry, with the equatorial sites being occupied by cis and parallel alkyne groups, which are trans to the cis-iodo groups. The trans carbon monoxide and acetonitrile ligands occupy the axial sites. In structures 1 and 2, the methyl and phenyl substituents of the 1-phenyl-1-propyne ligands are cis to each other, whereas for the bulkier NCPh complex (5), the methyl and phenyl groups are trans to one another. This is the first time that this arrangement has been observed in the solid state in bis(alkyne) complexes of this type.Key words: bis(1-phenyl-1-propyne), carbonyl, nitrile, diiodo, tungsten(II), crystal structures.

Systhesis, Characterization and Spectroscopic Properties of (2E,6E)-2,6-Bis(2,3,4-tri-methoxy-benzylidene)cyclohexanone

2011 ◽  
Vol 396-398 ◽  
pp. 2338-2341
Author(s):  
Xing Chuan Wei ◽  
Zhi Li Liu ◽  
Kun Zhang ◽  
Zhi Yun Du ◽  
Xi Zheng
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Spectroscopic Properties ◽  
Spectral Studies ◽  
Double Bonds ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography

In this paper, (2E,6E)-2,6-Bis(2,3,4-tri-methoxy -benzylidene)cyclohexanone (omitted as tmbcho) (1) was obtained by the reaction of acetic acid, tetrahydrofuran, cyclohexanone and 2,3,4-tri-methoxy-benzaldehyde. Three non-classic hydrogen bonds were observed in the compound. X-ray crystallography shows that the crystal structure is stabilized by intermolecular C-H•••π interactions and it contains plenty of conjugated double bonds. The title compound was characterized by UV-vis and fluorescent spectral studies.

The Structure and Internal Dynamics of R6-p-C6H4-R6 Biradical: EPR, X-ray Crystallography and DFT Calculations

2018 ◽  
Vol 50 (1-3) ◽  
pp. 425-439 ◽  
Author(s):  
A. I. Kokorin ◽  
O. I. Gromov ◽  
P. V. Dorovatovskii ◽  
V. A. Lazarenko ◽  
V. N. Khrustalev ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Internal Dynamics ◽  
X Ray ◽  
X Ray Crystallography
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