| Crystal data |
| Chemical formula |
C20H14N2O3S |
C20H14N2O3S |
|
M
r
|
362.39 |
362.39 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, P21/n
|
| Temperature (K) |
298 |
298 |
|
a, b, c (Å) |
8.1787 (12), 9.6190 (14), 12.0881 (18) |
10.7396 (19), 11.778 (2), 13.532 (2) |
| α, β, γ (°) |
73.673 (3), 71.158 (3), 86.167 (3) |
90, 96.933 (3), 90 |
|
V (Å3) |
863.4 (2) |
1699.2 (5) |
|
Z
|
2 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.21 |
0.21 |
| Crystal size (mm) |
0.22 × 0.20 × 0.11 |
0.24 × 0.13 × 0.13 |
| |
| Data collection |
| Diffractometer |
Bruker SMART CCD area detector |
Bruker CCD area detector |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2001 ▸) |
Multi-scan (SADABS; Bruker, 2001 ▸) |
|
T
min, T
max
|
0.944, 0.980 |
0.951, 0.973 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
6717, 4134, 3740 |
15447, 4192, 3307 |
|
R
int
|
0.011 |
0.027 |
| (sin θ/λ)max (Å−1) |
0.667 |
0.667 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.040, 0.114, 1.04 |
0.051, 0.128, 1.03 |
| No. of reflections |
4134 |
4192 |
| No. of parameters |
235 |
235 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters not refined |
| Δρmax, Δρmin (e Å−3) |
0.27, −0.22 |
0.32, −0.24 |
