| Crystal data |
| Chemical formula |
C10H10N4O |
C9H8N4O |
C9H7BrN4
|
|
M
r
|
202.22 |
188.19 |
251.09 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, P21/n
|
Triclinic, P
|
| Temperature (K) |
100 |
100 |
100 |
|
a, b, c (Å) |
5.3147 (4), 7.4164 (8), 12.2277 (8) |
11.8719 (3), 8.4682 (2), 17.2987 (5) |
5.2376 (4), 7.5069 (6), 12.0638 (8) |
| α, β, γ (°) |
86.710 (7), 79.913 (6), 78.920 (8) |
90, 92.709 (2), 90 |
89.632 (6), 80.517 (6), 79.451 (7) |
|
V (Å3) |
465.53 (7) |
1737.16 (8) |
459.80 (6) |
|
Z
|
2 |
8 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.10 |
0.10 |
4.44 |
| Crystal size (mm) |
0.52 × 0.24 × 0.18 |
0.35 × 0.09 × 0.06 |
0.35 × 0.29 × 0.09 |
| |
| Data collection |
| Diffractometer |
SuperNova, Single source at offset/far, Eos |
SuperNova, Single source at offset/far, Eos |
SuperNova, Single source at offset/far, Eos |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2025 ▸) |
Gaussian (CrysAlis PRO; Rigaku OD, 2025 ▸) |
Gaussian (CrysAlis PRO; Rigaku OD, 2025 ▸) |
|
Tmin, Tmax
|
0.571, 1.000 |
0.744, 1.000 |
0.394, 1.000 |
| No. of measured, independent and observed [I ≥ 2u(I)] reflections |
8849, 3058, 2256 |
32315, 4666, 3774 |
7431, 2531, 2136 |
|
R
int
|
0.035 |
0.045 |
0.048 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.038, 0.061, 1.09 |
0.030, 0.066, 1.07 |
0.033, 0.061, 1.03 |
| No. of reflections |
3058 |
4666 |
2531 |
| No. of parameters |
166 |
317 |
148 |
| H-atom treatment |
H-atom parameters constrained |
All H-atom parameters refined |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.34, −0.33 |
0.21, −0.21 |
0.81, −0.70 |
