| Crystal data |
| Chemical formula |
C19H16N4O2S·CH4O |
C20H18N4O3S |
|
M
r
|
396.46 |
394.44 |
| Crystal system, space group |
Orthorhombic, P21212 |
Monoclinic, P21/c
|
| Temperature (K) |
90 |
90 |
|
a, b, c (Å) |
18.2226 (4), 13.7954 (5), 15.5594 (5) |
4.8888 (1), 24.6650 (6), 15.5956 (4) |
| α, β, γ (°) |
90, 90, 90 |
90, 91.031 (1), 90 |
|
V (Å3) |
3911.4 (2) |
1880.25 (8) |
|
Z
|
8 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
1.72 |
1.78 |
| Crystal size (mm) |
0.21 × 0.15 × 0.12 |
0.10 × 0.08 × 0.02 |
| |
| Data collection |
| Diffractometer |
Bruker X8 Proteum |
Bruker X8 Proteum |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
0.720, 0.915 |
0.693, 0.897 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
51755, 7112, 6916 |
23250, 3337, 3138 |
|
R
int
|
0.038 |
0.037 |
| (sin θ/λ)max (Å−1) |
0.602 |
0.603 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.042, 0.109, 1.10 |
0.034, 0.094, 1.13 |
| No. of reflections |
7112 |
3337 |
| No. of parameters |
514 |
259 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.33, −0.34 |
0.27, −0.31 |
| Absolute structure |
Refined as an inversion twin |
– |
| Absolute structure parameter |
0.50 (3) |
– |
