Table 5.
Experimental details of the XRD study.
| Parameter | Value |
|---|---|
| Crystal data | |
| Chemical formula | C14H14ClN3O3S |
| Mr, g/mol | 339.79 |
| Crystal system, space group | Orthorhombic, Pbca |
| Temperature, K | 295 |
| a, b, c (Å) | 9.5344(12), 13.538(2), 23.985(3) |
| V (Å3) | 3095.9(8) |
| Z | 8 |
| Radiation type | Mo Kα |
| µ, mm−1 | 0.40 |
| Crystal size (mm) | 0.49 × 0.31 × 0.18 |
| Data collection | |
| Diffractometer | Xcalibur, Sapphire3 |
| Absorption correction | Multi-scan CrysAlis PRO 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. |
| Tmin, Tmax | 0.846, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 11,607, 4160, 1957 |
| R int | 0.066 |
| (sin θ/λ)max (Å−1) | 0.714 |
| Refinement | |
| R[F2 > 2σ(F2)], wR(F2), S | 0.077, 0.266, 1.05 |
| No. of reflections | 4160 |
| No. of parameters | 207 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e.Å−3) | 0.30–0.35 |