Search results for "Hirshfeld surface analysis"
showing 10 items of 31 documents
X-Ray structure, Hirshfeld analysis and DFT studies of two new hits of triazolyl-indole bearing alkylsulfanyl moieties
2021
Two new hits of triazolyl-indole containing two different alkylsulfanyl analogues named tert-butyl 2-((4-amino-5-(1H-indol-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetate 2, and ethyl 2-((4-amino-5-(1H-indol-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetate 3 were synthesized via reaction of 4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3(2H)-thione 1 with tert-butyl bromoacetate and ethyl chloroacetate in the presence of base (Et3N). The molecular structure of 2, and 3 was confirmed by single-crystal X-ray diffraction and 1H/13C- NMR spectroscopic techniques. In compound 2, the molecular packing depends on significant O...H (9.3%), N...H (12.4%) and S...H (3.1%) as well as relatively weak C...H (14.1%), S...C (…
Crystal structure and Hirshfeld surface analysis of (E)-3-(benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
2020
The central thiazolidine ring of the title salt, C16H16N3S+center dot Br-, adopts an envelope conformation, with the C atom bearing the phenyl ring as the flap atom. In the crystal, the cations and anions are linked by N-H center dot center dot center dot Br hydrogen bonds, forming chains parallel to the b-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H center dot center dot center dot H (46.4%), C center dot center dot center dot H/H center dot center dot center dot C (18.6%) and H center dot center dot center dot Br/Br center dot center dot center dot H (17.5%) interactions.
Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohy…
2019
Single crystal X-ray diffraction analysis and Hirshfeld surface analysis of the title compound were carried out to analyse quantitatively the intermolecular interactions involved in the crystal packing. The electrostatic potential surface was generated over the Hirshfeld surface to visualize the potential active sites.
Crystal structure and Hirshfeld surface analysis of dimethyl (1R*, 3aS*, 3a(1)R*, 6aS*, 9R*, 9aS*)-3a(1),5,6,9a-tetrahydro-1H,4H,9H-1,3a:6a,9-diepoxy…
2019
The title diepoxyphenalene derivative, C17H18O6, comprises a fused cyclic system containing four five-membered rings (two dihydrofuran and two tetrahydrofuran) and one six-membered ring (cyclohexane). The five-membered dihydrofuran and tetrahydrofuran rings adopt envelope conformations, and the six-membered cyclohexane ring adopts a distorted chair conformation. Two methyl carboxylate groups occupy adjacent positions (2- and 3-) on a tetrahydrofuran ring. In the crystal, two pairs of C-H center dot center dot center dot O hydrogen bonds link the molecules to form inversion dimers, enclosing two R-2(2)(6) ring motifs, that stack along the a-axis direction and are arranged in layers parallel …
Crystal structure of (2E)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
2017
In the title chalcone-thiophene derivative, the dihedral angle between the aromatic and the thiophene rings is 11.4 (2)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯S weak interactions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak interactions along [010], forming C(6) chains, and by weak H(methyl–group)⋯Cg(thiophene ring) interactions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out.
Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
2018
The title compound was synthesized by a one-pot Mannich condensation reaction. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N—H⋯Cl and C—H⋯Cl hydrogen bonds. A Hirshfeld surface analysis indicates that O—H (20.5%) interactions make the largest contribution to the crystal packing.
Crystal structure and Hirshfeld surface analysis of poly[[bis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium]…
2021
The complex nickel(II) anion comprises a pseudomacrocyclic hydrazide-based ligand with an L shape. In the crystal, such anions are connected with the potassium cations and the water solvent molecules, forming a three-dimensional polymeric framework, which is stabilized by an extensive system of hydrogen bonds.
Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-4-bromo-N′-(4-methoxybenzylidene)benzohydrazide
2018
The title Schiff base compound, C15H13BrN2O2, displays an E configuration with respect to the C=N double bond, which forms a dihedral angle of 58.06 (9)° with the benzene ring. In the crystal, the molecules are linked into chains parallel to the b axis by N—H...O and C—H...O hydrogen bonds, giving rise to rings with an R 2 1(6) graph-set motif. The chains are further linked into a three-dimensional network by C—H...π interactions. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C...H (33.2%), H...H (27.7%), Br...H/H...Br (14.2%) and O...H/H...O (13.6%) interactions. The title compound has also been characterized by frontier molecu…
Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene
2019
The dihedral angle between the 4-fluorophenyl ring and the nitro-substituted benzene ring of the title compound is 63.29 (8)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into chains parallel to the c axis. The crystal packing is further stabilized by C—Cl⋯π, C—F⋯π and N—O⋯π interactions
Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
2019
Akkurt, Mehmet/0000-0003-2421-0929; Saylam, Merve/0000-0002-7602-4565