Table 3.
Crystallographic parameters and details of refinement for the measured crystal of compound 1. The labels are related to the Figure 3A.
| Parameter | Value |
|---|---|
| Molecular formula | C8H7N3O3S |
| Temperature (K) | 120(2) |
| Crystal system | monoclinic |
| Space group | I 2/a |
| a (Å) | 13.421(2) |
| b (Å) | 7.1590(10) |
| c (Å) | 18.454(2) |
| α (°) | 90 |
| β (°) | 100.79(2) |
| γ (°) | 90 |
| V (Å3) | 1741.73 |
| Z | 8 |
| Calculated density (g cm−3) | 1.596 |
| Absorption coefficient (mm−1) | 3.133 |
| F (000) | 864 |
| Completeness | 97% |
| θ range for data collection (°) | 4.88–76.15 |
| Index ranges | −13 ≤ h ≤ 16 −8 ≤ k ≤ 7 −22 ≤ l ≤ 15 |
| Reflections collected/unique | 6137/3789 (Rint = 0.0353) |
| Observed/restraints/parameters | 1761/0/151 |
| Goodness-of-fit on F2 | 1.217 |
| Final R indices (I > 2 sigma(I)) | R1 = 0.0551 wR2 = 0.1679 |
| R indices (all data) | R1 = 0.0709 wR2 = 0.2225 |
| Largest diff. peak and hole (e Å−3) | 0.5/−0.7 |
| CCDC number | 1845297 |