Crystal data | |
Chemical formula | C13H12N4O4S |
Mr | 320.33 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 296 |
a, b, c (Å) | 14.423 (3), 11.270 (2), 9.2375 (16) |
β (°) | 105.510 (7) |
V (Å3) | 1446.9 (5) |
Z | 4 |
Radiations | Mo Kα |
µ (mm−1) | 0.25 |
Crystal size (mm) | 0.38 × 0.18 × 0.16 |
Data collection | |
Diffractometer | Bruker Kappa APEXII CCD |
Absorption correction | Multi-scan (SADABS; Bruker, 2005) |
Tmin, Tmax | 0.895, 0.970 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 9460, 3409, 1921 |
Rint | 0.060 |
(sin θ/λ)max (Å−1) | 0.658 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.061, 0.166, 1.01 |
No. of reflections | 3409 |
No. of parameters | 200 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.36, − 0.29 |