| Crystal data |
| Chemical formula |
C14H13N5OS |
C13H12N6OS |
|
M
r
|
299.35 |
300.35 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, P21/n
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
12.15369 (18), 14.9466 (2), 7.68691 (16) |
13.4774 (5), 7.6797 (3), 14.2755 (6) |
| β (°) |
91.7607 (16) |
112.401 (5) |
|
V (Å3) |
1395.72 (4) |
1366.04 (10) |
|
Z
|
4 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
2.12 |
2.19 |
| Crystal size (mm) |
0.2 × 0.2 × 0.02 |
0.12 × 0.08 × 0.02 |
| |
| Data collection |
| Diffractometer |
Rigaku XtaLAB Synergy, Single source at home/near, HyPix |
Rigaku XtaLAB Synergy, Single source at home/near, HyPix |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.636, 1.000 |
0.782, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
104992, 2958, 2842 |
54131, 2905, 2813 |
|
R
int
|
0.061 |
0.042 |
| (sin θ/λ)max (Å−1) |
0.634 |
0.633 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.040, 0.106, 1.06 |
0.036, 0.097, 1.07 |
| No. of reflections |
2958 |
2905 |
| No. of parameters |
200 |
200 |
| 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) |
0.40, −0.35 |
0.33, −0.39 |
