| Crystal data |
| Chemical formula |
C19H15N7O3S·C2H6O |
C20H17N7O3S·C2H6O |
|
M
r
|
467.51 |
481.53 |
| Crystal system, space group |
Triclinic, P
|
Triclinic, P
|
| Temperature (K) |
293 |
293 |
|
a, b, c (Å) |
8.6313 (6), 10.8378 (9), 13.384 (1) |
8.5631 (5), 11.1242 (8), 13.5632 (9) |
| α, β, γ (°) |
66.645 (8), 79.287 (8), 85.151 (8) |
70.244 (6), 76.086 (7), 84.058 (6) |
|
V (Å3) |
1129.30 (16) |
1179.92 (15) |
|
Z
|
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.19 |
0.18 |
| Crystal size (mm) |
0.48 × 0.28 × 0.24 |
0.50 × 0.12 × 0.08 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur with Sapphire CCD |
Oxford Diffraction Xcalibur with Sapphire CCD |
| Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
|
T
min, T
max
|
0.822, 0.956 |
0.841, 0.986 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
7829, 4464, 2985 |
8056, 4670, 2828 |
|
R
int
|
0.016 |
0.025 |
| (sin θ/λ)max (Å−1) |
0.618 |
0.618 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.040, 0.116, 0.96 |
0.062, 0.117, 1.10 |
| No. of reflections |
4464 |
4670 |
| No. of parameters |
317 |
327 |
| No. of restraints |
3 |
3 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.23, −0.22 |
0.19, −0.18 |
