| Crystal data |
| Chemical formula |
C15H12N4O·C2H6O |
C13H13N3O2S |
|
M
r
|
310.35 |
275.32 |
| Crystal system, space group |
Orthorhombic, P212121
|
Monoclinic, P21/c
|
| Temperature (K) |
110 |
100 |
|
a, b, c (Å) |
9.4692 (18), 9.9821 (19), 16.682 (3) |
9.289 (4), 9.616 (4), 14.474 (6) |
| α, β, γ (°) |
90, 90, 90 |
90, 90.825 (4), 90 |
|
V (Å3) |
1576.9 (5) |
1292.8 (9) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.09 |
0.25 |
| Crystal size (mm) |
0.50 × 0.37 × 0.13 |
0.49 × 0.46 × 0.31 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII CCD |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2008 ▸) |
Multi-scan (TWINABS; Bruker, 2012 ▸) |
|
T
min, T
max
|
0.618, 0.681 |
0.534, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
39878, 3616, 3527 |
5480, 2902, 2285 |
|
R
int
|
0.054 |
0.044 |
| (sin θ/λ)max (Å−1) |
0.651 |
0.651 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.043, 0.119, 0.98 |
0.048, 0.116, 1.10 |
| No. of reflections |
3616 |
2902 |
| No. of parameters |
216 |
174 |
| No. of restraints |
3 |
0 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
1.50, −0.36 |
0.30, −0.35 |
| Absolute structure |
Flack x determined using 1491 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
– |
| Absolute structure parameter |
−0.2 (3) |
– |
