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. 2021 Mar 3;6(10):6996–7007. doi: 10.1021/acsomega.0c06287

Table 1. Crystal Data and Refinement Parameters of the Title Compound.

crystal data  
empirical formula C19H13ClFN3S2
formula weight 401.89
crystal system, space group orthorhombic, P212121
temperature (K) 150(2)
abc (Å) 5.2534 (3)
  12.4128 (5)
  27.8469 (10)
α, β, γ (deg) 90, 90, 90
V3) 1815.88 (14)
Z 4
radiation type Cu Kα (λ = 1.54184)
μ (mm–1) 4.17
crystal size (mm3) 0.31 × 0.08 × 0.06
data collection  
diffractometer Xcalibur, Ruby, Gemini diffractometer
absorption correction multiscan
TminTmax 0.704, 0.779
no. of measured, independent, and observed [I > 2σ (I)] reflections 10543, 3548, 3018
Rint 0.049
(sin θ/λ)max (Å–1) 0.628
refinement  
R[F2 > 2σ(F2)], wR(F2), S 0.043, 0.101, 1.03
no. of reflections 3548
no. of parameters/restraints 272/150
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å–3) 0.28, −0.22
absolute structure Flack x determined using 997 quotients28
absolute structure parameter –0.035 (16)
CCDC no. 2050370