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. 2017 Mar 14;73(Pt 4):511–514. doi: 10.1107/S2056989017003218

Table 2. Experimental details.

Crystal data
Chemical formula C24H19N3O5S
M r 461.48
Crystal system, space group Monoclinic, P21/c
Temperature (K) 173
a, b, c (Å) 15.6096 (4), 8.8817 (2), 15.8973 (4)
β (°) 98.601 (2)
V3) 2179.21 (9)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.19
Crystal size (mm) 0.58 × 0.21 × 0.20
 
Data collection
Diffractometer Nonius Kappa CCD
Absorption correction ψ scan (North et al., 1968)
T min, T max 0.856, 0.919
No. of measured, independent and observed [I > 2σ(I)] reflections 29723, 6435, 5119
R int 0.031
(sin θ/λ)max−1) 0.727
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.107, 1.03
No. of reflections 6435
No. of parameters 300
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.43, −0.29

Computer programs: KappaCCD (Nonius, 1998), DENZO and SCALEPACK (Otwinowski & Minor, 1997), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2006).