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) |
V (Å3) | 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 (Å−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 |