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. 2025 May 23;81(Pt 6):543–548. doi: 10.1107/S2056989025004426

Table 3. Experimental details.

Crystal data
Chemical formula C29H22F3NO7S
M r 585.53
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 7.6375 (5), 11.0324 (6), 30.2019 (8)
β (°) 93.983 (1)
V3) 2538.7 (2)
Z 4
Radiation type Cu Kα
μ (mm−1) 1.79
Crystal size (mm) 0.35 × 0.18 × 0.17
 
Data collection
Diffractometer Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2021)
Tmin, Tmax 0.713, 0.737
No. of measured, independent and observed [I > 2σ(I)] reflections 31570, 5526, 5187
R int 0.049
(sin θ/λ)max−1) 0.639
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.037, 0.103, 1.05
No. of reflections 5526
No. of parameters 379
No. of restraints 1
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.45, −0.43

Computer programs: CrysAlis PRO (Rigaku OD, 2021), SHELXT2016/6 (Sheldrick, 2015a), SHELXL2016/6 (Sheldrick, 2015b, ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020).