Crystal structure of 3-amino-2-ethylquinazolin-4(3H)-one

The mol­ecule of the title compound, C10H11N3O, is planar, including the ethyl group, as indicated by the N-C-C-C torsion angle of 1.5 (2)°. In the crystal, inversion-related mol­ecules are stacked along the a axis. Mol­ecules are oriented head-to-tail and display [pi]-[pi] inter­actions with a centroid-to-centroid distance of 3.6664 (8) Å. N-H...O hydrogen bonds between mol­ecules generate a `step' structure through formation of an R22(10) ring

Crystal structure of (E)-5-((4-chlorophenyl)diazenyl)-2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-methylthiazole, C23H17ClFN5S2

Abstract C23H17ClFN5S2, monoclinic, P21/c (no. 14), a = 20.9691(12) Å, b = 11.5316(6) Å, c = 9.2546(4) Å, β = 95.484(4)°, V = 2227.6(2) Å3, Z = 4, R gt(F) = 0.0468, wR ref(F 2) = 0.1126, T = 296 K.</jats:p

Crystal structure of 1-phenyl-N′-(1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide, C28H20N6O2S2

C28H20N6O2S2, triclinic, P1̅ (no. 2), a = 10.6738(6) Å, b = 11.7869(7) Å, c = 12.5381(7) Å, α = 112.842(6)°, β = 91.963(4)°, γ = 116.129(6)°, V = 1264.38(15) Å3, Z = 2, Rgt(F) = 0.0523, wRref(F2) = 0.1390, T = 296(2) K

A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C7H6N3O2)2[ZnCl4]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties

The slow solvent evaporation approach was used to create a single crystal of (CHNO)[ZnCl] at room temperature. Our compound has been investigated by single-crystal XRD which declares that the complex crystallizes in the monoclinic crystallographic system with the P2/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl anionic entities and 5-nitrobenzimidazolium as cations, linked together by different non-covalent interaction types (H-bonds, Cl…Cl, π…π and C–H…π). Hirshfeld’s surface study allows us to identify that the dominant contacts in the crystal building are H…Cl/Cl…H contacts (37.3%). FT-IR method was used to identify the different groups in (CHNO)[ZnCl]. Furthermore, impedance spectroscopy analysis in 393 ≤ T ≤ 438 K shows that the temperature dependence of DC conductivity follows Arrhenius’ law. The frequency–temperature dependence of AC conductivity for the studied sample shows one region (E = 2.75 eV). In order to determine modes of interactions of compound with double stranded DNA, molecular docking simulations were performed at molecular level

The crystal structure of 1-phenyl-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindolin-2-yl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide-dimethylformamide (1/1) C22H10Br4N4O3S

C22H10Br4N4O3S, monoclinic, P21/c (no. 14), a = 9.3725(6) Å, b = 20.0436(12) Å, c = 15.3281(11) Å, β = 102.896(6)°, V = 2806.9(3) Å3, Z = 4, Rgt(F) = 0.0575, wRref(F2) = 0.1566, T = 296 K

The crystal structure of 4-(4-bromophenyl)-2-(3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole, C24H16Br2FN3S

C24H16Br2FN3S, monoclinic, P21/n (no. 14), a = 14.9517(9) Å, b = 5.4857(3) Å, c = 27.9582(17) Å, β = 102.434(6)°, V = 2239.4(2) Å3, Z = 4, Rgt(F) = 0.0444, wRref(F2) = 0.1237, T = 296 K. The molecular structure is shown in the Figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters

Crystal structure of 3-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde, a rare Z' = 3 structure, C20H17N5O

Abstract C20H17N5O, triclinic, P1̅ (no. 2), a = 11.5358(7) Å, b = 13.8746(9) Å, c = 16.3942(10) Å, α = 85.958(5)°, β = 87.407(5)°, γ = 87.619(5)°, V = 2612.8(3)Å3, Z = 6, R gt(F) = 0.0607, wR ref(F 2) = 0.1510, T = 293(2) K.</jats:p

Crystal structure of 4-(2,2-dimethylpropanamido)pyridin-3-ylN,N-diisopropyldithiocarbamate

In the title compound, C17H27N3OS2, the amide group is approximately coplanar with the pyridine ring [dihedral angle = 1.6 (1)°], whereas the di­thio­carbamate group is nearly perpendicular to the pyridine ring [dihedral angle = 76.7 (1)°]. In the crystal, pairs of weak C-HO hydrogen bonds link the mol­ecules into inversion dimers

(E)-1-[5-Methyl-1-(p-tolyl)-1H-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(p-tolyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}prop-2-en-1-one

In the title compound, C32H28N8O, the central pyrazole ring makes dihedral angles of 10.04 (14) and 11.37 (13)° with the two 1,2,3-triazole rings. In the molecule, there are weak intramolecular C—H...O and C—H...N contacts present that affect the molecular conformation. The configuration about the C=C bond is E. In the crystal, molecules are linked by C—H...π interactions, forming slabs parallel to the ac plane