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. 2022 Sep 27;78(Pt 10):1056–1060. doi: 10.1107/S2056989022009306

Table 3. Experimental details.

Crystal data
Chemical formula 2C18H19ClN4O·HCl
M r 722.10
Crystal system, space group Tetragonal, I4/m
Temperature (K) 100
a, c (Å) 17.305 (2), 26.040 (5)
V3) 7798 (3)
Z 8
Radiation type Synchrotron, λ = 0.710757 Å
μ (mm−1) 0.28
Crystal size (mm) 0.06 × 0.05 × 0.04
 
Data collection
Diffractometer ADSC Quantum 210r
No. of measured, independent and observed [I > 2σ(I)] reflections 66433, 5901, 5096
R int 0.049
(sin θ/λ)max−1) 0.741
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.049, 0.138, 1.03
No. of reflections 5901
No. of parameters 231
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.81, −0.49

Computer programs: AS QEGUI, XDS (Kabsch, 1993), SHELXT (Sheldrick, 2015a ), SHELXL2016/6 (Sheldrick, 2015b ), Mercury (Macrae et al., 2020) and WinGX (Farrugia, 2012).