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. 2020 Feb 25;76(Pt 3):443–445. doi: 10.1107/S2056989020002479

Table 2. Experimental details.

Crystal data
Chemical formula C18H18ClN3O2S
M r 375.86
Crystal system, space group Monoclinic, P21/a
Temperature (K) 298
a, b, c (Å) 8.9995 (5), 16.7778 (11), 12.3595 (8)
β (°) 98.892 (6)
V3) 1843.8 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.34
Crystal size (mm) 0.65 × 0.6 × 0.24
 
Data collection
Diffractometer Agilent Xcalibur Eos
Absorption correction Multi-scan (CrysAlis PRO; Agilent, 2014)
T min, T max 0.857, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 13882, 4340, 3323
R int 0.027
(sin θ/λ)max−1) 0.682
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.049, 0.161, 1.10
No. of reflections 4340
No. of parameters 230
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.30, −0.41

Computer programs: CrysAlis PRO (Agilent, 2014), SHELXT (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020) and Mercury (Macrae et al., 2020).