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. 2016 Sep 23;72(Pt 10):1460–1462. doi: 10.1107/S2056989016014754

Table 2. Experimental details.

Crystal data
Chemical formula C19H14ClN3OS
M r 367.84
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 296
a, b, c (Å) 5.6138 (18), 9.018 (2), 16.514 (5)
α, β, γ (°) 80.533 (13), 87.519 (14), 83.353 (14)
V3) 818.9 (4)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.37
Crystal size (mm) 0.20 × 0.15 × 0.10
 
Data collection
Diffractometer Bruker SMART CCD area-detector
Absorption correction Multi-scan (SADABS; Bruker, 2012)
T min, T max 0.941, 0.971
No. of measured, independent and observed [I > 2σ(I)] reflections 12059, 2966, 2530
R int 0.059
(sin θ/λ)max−1) 0.606
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.110, 1.05
No. of reflections 2966
No. of parameters 228
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.40, −0.26

Computer programs: SMART and SAINT (Bruker, 2012), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows and WinGX (Farrugia, 2012), CAMERON (Watkin et al., 1996), Mercury (Macrae et al., 2008) and PLATON (Spek, 2009).