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. 2022 Aug 9;78(Pt 9):890–896. doi: 10.1107/S2056989022007691

Table 3. Experimental details.

Crystal data
Chemical formula C24H26N2O4S
M r 438.53
Crystal system, space group Monoclinic, P21/n
Temperature (K) 298
a, b, c (Å) 8.2608 (3), 17.9433 (7), 15.2470 (7)
β (°) 100.626 (4)
V3) 2221.25 (16)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.18
Crystal size (mm) 0.3 × 0.2 × 0.1
 
Data collection
Diffractometer Xcalibur, Sapphire3
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2018)
T min, T max 0.400, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 22680, 6477, 3049
R int 0.104
(sin θ/λ)max−1) 0.703
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.077, 0.253, 1.04
No. of reflections 6477
No. of parameters 321
No. of restraints 9
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.33, −0.52

Computer programs: CrysAlis PRO (Rigaku OD, 2018), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2017/1 (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).