(IV) | (V) | |
---|---|---|
Crystal data | ||
Chemical formula | C15H8ClN3O2 | C17H15N3O3 |
M r | 297.69 | 309.32 |
Crystal system, space group | Monoclinic, P21/c | Monoclinic, P21/c |
a, b, c (Å) | 16.7331 (12), 5.9676 (4), 13.681 (1) | 11.1518 (5), 9.3143 (4), 14.2417 (6) |
β (°) | 112.820 (3) | 98.655 (2) |
V (Å3) | 1259.21 (16) | 1462.46 (11) |
μ (mm−1) | 0.31 | 0.10 |
Crystal size (mm) | 0.25 × 0.14 × 0.11 | 0.19 × 0.11 × 0.07 |
Data collection | ||
T min, T max | 0.880, 0.967 | 0.960, 0.993 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 34775, 2891, 2413 | 33834, 3360, 3084 |
R int | 0.056 | 0.036 |
(sin θ/λ)max (Å−1) | 0.650 | 0.650 |
Refinement | ||
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.034, 0.087, 1.12 | 0.042, 0.098, 1.07 |
No. of reflections | 2891 | 3360 |
No. of parameters | 190 | 213 |
H-atom treatment | H-atom parameters constrained | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.37, −0.26 | 0.34, −0.22 |