Table 4. Experimental details.

Crystal data
Chemical formula	C17H18N3S+·Br−·C3H7NO
M r	449.41
Crystal system, space group	Monoclinic, P21/c
Temperature (K)	296
a, b, c (Å)	8.4326 (6), 31.778 (2), 8.4680 (6)
β (°)	110.052 (2)
V (Å3)	2131.6 (3)
Z	4
Radiation type	Mo Kα
μ (mm−1)	2.04
Crystal size (mm)	0.18 × 0.14 × 0.10
Data collection
Diffractometer	Bruker APEXII CCD
Absorption correction	Multi-scan (SADABS; Bruker, 2003 ▸)
T min, T max	0.702, 0.807
No. of measured, independent and observed [I > 2σ(I)] reflections	29638, 4039, 2873
R int	0.076
(sin θ/λ)max (Å−1)	0.609
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S	0.038, 0.087, 1.03
No. of reflections	4039
No. of parameters	248
H-atom treatment	H-atom parameters constrained
Δρmax, Δρmin (e Å−3)	0.38, −0.61

Computer programs: APEX2 and SAINT (Bruker, 2003 ▸), SHELXT2014/5 (Sheldrick, 2015a ▸), SHELXL2018/3 (Sheldrick, 2015b ▸), ORTEP-3 for Windows (Farrugia, 2012 ▸) and PLATON (Spek, 2020 ▸).