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Table 1 Crystal data and structure refinement for C14 H13 Br N2 O2

From: Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one

CCDC deposit number 1817604
Formula, M, Z C14 H13 Br N2 O2, 321.17, 4
Space group Triclinic, \({\text{P}}\bar{1}\)
Lattice a = 11.1458(7), b = 11.6337(3), c = 12.7221(9) Å,
α = 112.075(2), β = 105.637(2), γ = 103.793(2)
θ range 1.88 to 29.09°
Reflections 18,366 collected/6297 unique [R(int) = 0.0414]
Crystal colorless, 0.20 × 0.13 × 0.12 mm
Data/parameters 6297/357
R indices [I > 2σ(I)] R1 = 0.0451, wR2 = 0.0968
R indices (all data) R1 = 0.1012, wR2 = 0.1068
Δρ Fourier residuals 0.55/−0.33 e.Å−3