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. 2023 Sep 8;79(Pt 10):890–894. doi: 10.1107/S2056989023007181

Table 3. Experimental details.

Crystal data
Chemical formula C6H8N2OS
M r 156.20
Crystal system, space group Monoclinic, P21/c
Temperature (K) 296
a, b, c (Å) 6.7445 (15), 13.498 (3), 8.010 (2)
β (°) 94.421 (7)
V3) 727.1 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.37
Crystal size (mm) 0.60 × 0.45 × 0.35
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015
T min, T max 0.649, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 14701, 1492, 940
R int 0.144
(sin θ/λ)max−1) 0.626
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.050, 0.142, 1.04
No. of reflections 1492
No. of parameters 93
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.29, −0.28

Computer programs: APEX2 and SAINT (Bruker, 2016), SHELXT2018/2 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020).