Crystal structure and Hirshfeld surface analysis of methyl 1-(2,4-dichlorobenzyl)-5-methyl-1H-pyrazole-3-carboxylate

Abstract

The title compound, C13H12Cl2N2O2, crystallizes with six molecules in the asymmetric unit, such that, the 1H-pyrazole rings are essentially planar. The six molecules are stabilized by intramolecular C-H···N and C-H···Cl interactions and the crystal structure is stabilized by intermolecular C-H···O hydrogen bonds, forming molecular sheets into paralel to the (-1 1 0) plane. These sheets are connected to each other by C-H···O hydrogen bonds and C-H···π interactions. In the Hirshfeld surface analysis, the H···H, Cl···H/H···Cl, C···H/H···C, O···H/H···O, N···H/H···N, Cl···Cl, Cl···O/O···Cl interactions add to 95.8% of the intermolecular contacts of the Hirshfeld surface area. The remaining contributions (2.9%) correspond to Cl···C/C···Cl, C···O/O···C, O···O and N···N interactions. Crystal Data for C13H12Cl2N2O2 (M = 299.15 g/mol): Triclinic, space group P-1 (no. 2), a = 12.0505(10) Å, b = 12.3189(11) Å, c = 29.184(3) Å, α = 88.565(4)°, β = 89.296(4)°, γ = 76.833(4)°, V = 4217.0(7) Å3, Z = 12, T = 296(2) K, μ(MoKα) = 0.460 mm-1, Dcalc = 1.414 g/cm3, 83073 reflections measured (2.8° ≤ 2Θ ≤ 47°), 12426 unique (Rint = 0.0411, Rsigma = 0.0235) which were used in all calculations. The final R1 was 0.0662 (I > 2σ(I)) and wR2 was 0.2481 (all data).

Enhancement in the Magnetic Properties of Yttrium Orthoferrite Materials by the Addition of BaO–Bi2O3–B2O3 Glass Sintering Aid

“…[ 23 ] Earlier research reports have highlighted the alterable structural and physical characteristics of YFO through changes in particle size, chelating agent, or adding magnetic or nonmagnetic ions at A‐sites or B‐sites. [ 15,16,18,23–27 ] For instance, the altered magnetic properties of single phase of Y 1− x Sc x FeO 3 ( x = 0, 0.5, and 1) and Y 1− x A x B y Fe 1− y O 3 (where A = Gd 3+ , Nd 3+ , Sm 3+ and B = Ti 4+ ) nanoparticles have been observed. [ 15,16,27 ] Apart from these, improved magnetic properties of YFO nanomaterial obtained from tartaric acid (as a chelating agent) compared to YFO nanomaterial obtained from citric acid, oxalic acid, and sucrose have been reported.…”

Influence of ZnSnO3 on Structural, Optical, and Magnetic Properties of YFeO3 Nanomaterials Obtained Via Sol–Gel Technique

“…[ 6,7 ] However, extensive research work is carried out on this material toward improving the magnetization value via changing the chelating agent, synthetic routes, doping of different rare earth elements, doping and codoping of different ions/atoms, varying temperature conditions, making the composite with other materials, etc. [ 8–30 ]…”