| Crystal data |
| Chemical formula |
C13H8N2O3S |
C14H10N2O3S |
|
M
r
|
272.27 |
286.30 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, P21
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
7.5563 (5), 15.3187 (11), 10.1229 (7) |
3.931 (2), 10.459 (6), 14.657 (8) |
| β (°) |
99.49 (2) |
94.201 (14) |
|
V (Å3) |
1155.70 (15) |
601.0 (6) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.29 |
0.28 |
| Crystal size (mm) |
0.33 × 0.21 × 0.04 |
0.26 × 0.13 × 0.09 |
| |
| Data collection |
| Diffractometer |
Rigaku Saturn724+ |
Rigaku Saturn724+ |
| Absorption correction |
Multi-scan CrystalClear-SM Expert (Rigaku, 2012 ▸) |
Multi-scan CrystalClear-SM Expert (Rigaku, 2012 ▸) |
|
T
min, T
max
|
0.912, 0.989 |
0.931, 0.975 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
7713, 2632, 2135 |
4859, 3175, 2808 |
|
R
int
|
0.040 |
0.023 |
| (sin θ/λ)max (Å−1) |
0.649 |
0.729 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.036, 0.096, 1.02 |
0.031, 0.067, 1.04 |
| No. of reflections |
2632 |
3175 |
| No. of parameters |
172 |
183 |
| No. of restraints |
0 |
1 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.38, −0.22 |
0.35, −0.34 |
| Absolute structure |
– |
Flack x determined using 981 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
– |
−0.03 (4) |
