| Crystal data |
| Chemical formula |
C14H10N2O3S |
C14H10N2O3S |
|
M
r
|
286.30 |
286.30 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, P21/c
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
4.8722 (4), 12.0436 (10), 21.9803 (16) |
7.4646 (5), 30.626 (2), 11.0869 (8) |
| β (°) |
96.353 (8) |
93.232 (2) |
|
V (Å3) |
1281.86 (18) |
2530.6 (3) |
|
Z
|
4 |
8 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.26 |
0.26 |
| Crystal size (mm) |
0.28 × 0.03 × 0.02 |
0.06 × 0.06 × 0.01 |
| |
| 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
|
0.814, 1.000 |
0.538, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13600, 2944, 1980 |
15726, 5716, 3733 |
|
R
int
|
0.084 |
0.090 |
| (sin θ/λ)max (Å−1) |
0.651 |
0.650 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.097, 0.223, 1.13 |
0.060, 0.153, 1.08 |
| No. of reflections |
2944 |
5716 |
| No. of parameters |
182 |
371 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
1.15, −0.37 |
0.46, −0.37 |
