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. 2022 Mar 31;78(Pt 4):445–448. doi: 10.1107/S2056989022003279

Table 3. Experimental details.

Crystal data
Chemical formula C15H13NO2S
M r 271.32
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 14.6666 (2), 13.8922 (2), 6.26063 (10)
β (°) 100.1273 (14)
V3) 1255.74 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.25
Crystal size (mm) 0.22 × 0.22 × 0.15
 
Data collection
Diffractometer XtaLAB Synergy, HyPix
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2021)
T min, T max 0.927, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 123768, 6759, 6156
R int 0.023
(sin θ/λ)max−1) 0.871
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.027, 0.084, 1.04
No. of reflections 6759
No. of parameters 174
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.62, −0.19

Computer programs: CrysAlis PRO (Rigaku OD, 2021), SHELXT (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ) and XP (Siemens, 1994).