crystal data |
|
empirical formula |
C19H13ClFN3S2
|
formula weight |
401.89 |
crystal system, space group |
orthorhombic, P212121
|
temperature (K) |
150(2) |
a, b, c (Å) |
5.2534
(3) |
|
12.4128 (5) |
|
27.8469 (10) |
α, β, γ (deg) |
90, 90, 90 |
V (Å3) |
1815.88 (14) |
Z |
4 |
radiation type |
Cu Kα (λ = 1.54184) |
μ (mm–1) |
4.17 |
crystal
size (mm3) |
0.31 × 0.08 × 0.06 |
data collection |
|
diffractometer |
Xcalibur, Ruby, Gemini diffractometer |
absorption correction |
multiscan |
Tmin, Tmax
|
0.704, 0.779 |
no. of measured,
independent, and observed [I > 2σ (I)] reflections |
10543, 3548, 3018 |
Rint
|
0.049 |
(sin θ/λ)max (Å–1) |
0.628 |
refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.043, 0.101, 1.03 |
no. of reflections |
3548 |
no. of parameters/restraints |
272/150 |
H-atom treatment |
H-atom parameters constrained |
Δρmax, Δρmin (e Å–3) |
0.28, −0.22 |
absolute structure |
Flack x determined
using 997 quotients28
|
absolute structure parameter |
–0.035 (16) |
CCDC no. |
2050370 |