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. 2021 Feb 19;77(Pt 3):277–281. doi: 10.1107/S2056989021001900

Table 3. Experimental details.

  A1 A2
Crystal data
Chemical formula C21H16FN3O3S C22H18FN3O4S
M r 409.43 439.45
Crystal system, space group Monoclinic, P21/c Monoclinic, C2/c
Temperature (K) 298 298
a, b, c (Å) 18.3849 (13), 7.7063 (6), 13.9216 (10) 47.298 (3), 4.8054 (3), 18.4939 (10)
β (°) 100.136 (5) 100.429 (6)
V3) 1941.6 (2) 4134.0 (4)
Z 4 8
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.20 0.20
Crystal size (mm) 0.27 × 0.20 × 0.14 0.25 × 0.17 × 0.10
 
Data collection
Diffractometer Bruker APEXII CCD Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2008) Multi-scan (SADABS; Bruker, 2008)
No. of measured, independent and observed [I > 2σ(I)] reflections 31160, 4460, 2753 9841, 2188, 1751
R int 0.043 0.062
θmax (°) 27.7 20.9
(sin θ/λ)max−1) 0.653 0.503
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.043, 0.119, 1.04 0.046, 0.122, 1.06
No. of reflections 4460 2188
No. of parameters 262 281
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.15, −0.17 0.20, −0.16

Computer programs: APEX2 (Bruker, 2012), SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2018/3 (Sheldrick, 2015), Mercury (Macrae et al., 2020), WinGX (Farrugia, 2012) and PLATON (Spek, 2020).