Table 1. X-ray crystallographic data table for compound (B).
| Identification code | Compound (B) |
|---|---|
| Empirical formula | C23H18N6O7 |
| Formula weight | 490.43 |
| Temperature/K | 296(2) |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 10.757(2) |
| b/Å | 15.543(4) |
| c/Å | 14.063(3) |
| α/° | 90.00 |
| β/° | 92.781(4) |
| γ/° | 90.00 |
| Volume/Å3 | 2348.5(9) |
| Z | 4 |
| ρcalcg/cm3 | 1.387 |
| μ/mm-1 | 0.106 |
| F(000) | 1016.0 |
| Crystal size/mm3 | 0.17 × 0.13 × 0.09 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.6 to 52.78 |
| Index ranges | −13 ≤ h ≤ 11, −17 ≤ k ≤ 19, −15 ≤ l ≤ 17 |
| Reflections collected | 12436 |
| Independent reflections | 4763 [Rint = 0.0271, Rsigma = 0.0349] |
| Data/restraints/parameters | 4763/6/338 |
| Goodness-of-fit on F2 | 1.008 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0435, wR2 = 0.1106 |
| Final R indexes [all data] | R1 = 0.0791, wR2 = 0.1315 |
| Largest diff. peak/hole / e Å-3 | 0.17/−0.15 |
Crystal Data for compound (B) C23H18N6O7 (M =490.43 g/mol): monoclinic, space group P21/n (no. 14), a = 10.757(2) Å, b = 15.543 (4) Å, c = 14.063 (3) Å, β = 92.781 (4)°, V = 2348.5 (9) Å3, Z = 4, T = 296 (2) K, μ(MoKα) = 0.106 mm-1, Dcalc = 1.387 g/cm3, 12436 reflections measured (4.6° ≤ 2Θ ≤ 52.78°), 4763 unique (Rint = 0.0271, Rsigma = 0.0349) which were used in all calculations. The final R1 was 0.0435 (>2sigma(I)) and the wR2 was 0.1315 (all data).