| Crystal data |
| Chemical formula |
C10H12N4O |
C10H12N4O |
C11H14N4O |
|
M
r
|
204.24 |
204.24 |
218.26 |
| Crystal system, space group |
Triclinic, P
|
Triclinic, P
|
Triclinic, P
|
| Temperature (K) |
100 |
133 |
153 |
|
a, b, c (Å) |
7.3885 (9), 8.072 (1), 9.2976 (13) |
5.5961 (11), 9.3462 (19), 10.472 (2) |
7.1732 (6), 7.9945 (6), 9.5912 (7) |
| α, β, γ (°) |
69.039 (12), 89.498 (10), 75.915 (10) |
109.83 (3), 90.93 (3), 97.14 (3) |
83.910 (6), 86.247 (6), 81.528 (6) |
|
V (Å3) |
500.37 (12) |
510.2 (2) |
540.25 (7) |
|
Z
|
2 |
2 |
2 |
| Radiation type |
Cu Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.76 |
0.09 |
0.09 |
| Crystal size (mm) |
0.15 × 0.10 × 0.08 |
0.48 × 0.33 × 0.25 |
0.34 × 0.32 × 0.28 |
| |
| Data collection |
| Diffractometer |
Agilent Xcalibur, Atlas, Nova |
Stoe IPDS 2T |
Stoe IPDS 2T |
| Absorption correction |
Multi-scan (CrysAlis PRO, Agilent, 2003 ▸) |
– |
– |
|
T
min, T
max
|
0.919, 1.000 |
– |
– |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
28193, 2053, 2012 |
3731, 1774, 1653 |
4194, 1904, 1596 |
|
R
int
|
0.026 |
0.056 |
0.062 |
| (sin θ/λ)max (Å−1) |
0.626 |
0.595 |
0.595 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.081, 1.11 |
0.037, 0.087, 1.09 |
0.047, 0.131, 1.03 |
| No. of reflections |
2053 |
1774 |
1904 |
| No. of parameters |
138 |
138 |
149 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.33, −0.21 |
0.25, −0.18 |
0.22, −0.20 |
