Table 2. Experimental details.
Experiments were carried out at 173 K with Mo Kα radiation. Absorption was corrected for by multi-scan methods (SADABS; Krause et al., 2015 ▸).
| 1 | 2 | 3 | |
|---|---|---|---|
| Crystal data | |||
| Chemical formula | C8H14O7S | C14H18O5 | C14H17NO6 |
| M r | 254.25 | 266.28 | 295.28 |
| Crystal system, space group | Triclinic, P
|
Monoclinic, P21/c | Monoclinic, P21/c |
| a, b, c (Å) | 4.7401 (4), 7.3325 (6), 15.9604 (14) | 20.5429 (9), 4.4574 (2), 13.9148 (7) | 22.909 (2), 4.8973 (5), 12.2331 (14) |
| α, β, γ (°) | 90.019 (3), 93.610 (3), 106.439 (3) | 90, 96.651 (2), 90 | 90, 104.529 (4), 90 |
| V (Å3) | 530.90 (8) | 1265.57 (10) | 1328.6 (2) |
| Z | 2 | 4 | 4 |
| μ (mm−1) | 0.32 | 0.11 | 0.12 |
| Crystal size (mm) | 0.15 × 0.13 × 0.09 | 0.20 × 0.10 × 0.08 | 0.20 × 0.15 × 0.12 |
| Data collection | |||
| Diffractometer | Bruker D8 Quest | Bruker D8 Quest | Bruker D8 Venture Duo |
| T min, T max | 0.665, 0.748 | 0.712, 0.746 | 0.568, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 15993, 4823, 2290 | 32635, 3878, 2759 | 23485, 3040, 2803 |
| R int | 0.084 | 0.062 | 0.069 |
| (sin θ/λ)max (Å−1) | 0.929 | 0.716 | 0.650 |
| Refinement | |||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.070, 0.147, 1.01 | 0.051, 0.123, 1.04 | 0.044, 0.107, 1.06 |
| No. of reflections | 4823 | 3878 | 3040 |
| No. of parameters | 146 | 172 | 193 |
| H-atom treatment | H-atom parameters constrained | H-atom parameters constrained | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.41, −0.66 | 0.31, −0.21 | 0.34, −0.29 |