| Crystal data |
| Chemical formula |
C13H8ClN3O6
|
C13H9N3O6
|
|
M
r
|
337.67 |
303.23 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, P21/c
|
| Temperature (K) |
293 |
293 |
|
a, b, c (Å) |
9.9103 (4), 12.5791 (4), 10.9772 (5) |
12.2549 (4), 8.8717 (4), 12.1470 (5) |
| β (°) |
94.183 (2) |
91.673 (2) |
|
V (Å3) |
1364.80 (9) |
1320.08 (9) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.32 |
0.12 |
| Crystal size (mm) |
0.35 × 0.30 × 0.25 |
0.35 × 0.30 × 0.25 |
| |
| Data collection |
| Diffractometer |
Bruker SMART APEXII CCD |
Bruker SMART APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2008 ▸) |
Multi-scan (SADABS; Bruker, 2008 ▸) |
|
T
min, T
max
|
0.938, 0.944 |
0.969, 0.976 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8697, 2584, 2134 |
11395, 2925, 2355 |
|
R
int
|
0.015 |
0.020 |
| (sin θ/λ)max (Å−1) |
0.610 |
0.642 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.033, 0.086, 1.04 |
0.044, 0.122, 1.03 |
| No. of reflections |
2584 |
2925 |
| No. of parameters |
208 |
199 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.18, −0.20 |
0.23, −0.27 |
