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. 2020 May 22;76(Pt 6):889–895. doi: 10.1107/S205698902000657X

Table 5. Experimental details.

Crystal data
Chemical formula C22H25NOS
M r 351.49
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 150
a, b, c (Å) 8.8581 (19), 9.183 (2), 13.021 (3)
α, β, γ (°) 106.474 (3), 109.398 (3), 93.383 (3)
V3) 944.2 (4)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.18
Crystal size (mm) 0.33 × 0.26 × 0.10
 
Data collection
Diffractometer Bruker Smart APEX CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.83, 0.98
No. of measured, independent and observed [I > 2σ(I)] reflections 17663, 4860, 3807
R int 0.029
(sin θ/λ)max−1) 0.677
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.046, 0.134, 1.08
No. of reflections 4860
No. of parameters 228
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.54, −0.22

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2012) and SHELXTL (Sheldrick, 2008).