| Crystal data |
| Chemical formula |
C11H8N2O4
|
C13H12N2O4
|
C14H14N2O4
|
C12H14N6O3
|
|
M
r
|
232.19 |
260.25 |
274.27 |
290.29 |
| Crystal system, space group |
Orthorhombic, P
b
c
a
|
Monoclinic, P21/n
|
Triclinic, P
|
Monoclinic, P21/n
|
| Temperature (K) |
296 |
296 |
296 |
296 |
|
a, b, c (Å) |
13.164 (2), 7.4692 (9), 21.173 (3) |
5.9000 (4), 14.5273 (12), 14.8726 (12) |
7.6546 (5), 8.0959 (5), 11.3065 (6) |
7.6030 (6), 22.6605 (19), 7.6751 (7) |
| α, β, γ (°) |
90, 90, 90 |
90, 98.867 (3), 90 |
78.988 (3), 85.527 (3), 87.548 (4) |
90, 102.284 (3), 90 |
|
V (Å3) |
2081.8 (6) |
1259.51 (17) |
685.40 (7) |
1292.05 (19) |
|
Z
|
8 |
4 |
2 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.12 |
0.10 |
0.10 |
0.11 |
| Crystal size (mm) |
0.16 × 0.14 × 0.11 |
0.17 × 0.14 × 0.13 |
0.16 × 0.15 × 0.12 |
0.14 × 0.13 × 0.11 |
| |
| Data collection |
| Diffractometer |
Bruker Kappa APEXII CCD |
Bruker Kappa APEXII CCD |
Bruker Kappa APEXII CCD |
Bruker Kappa APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Sheldrick, 2008a
▸) |
Multi-scan (SADABS; Sheldrick, 2008a
▸) |
Multi-scan (SADABS; Sheldrick, 2008a
▸) |
Multi-scan (SADABS; Sheldrick, 2008a
▸) |
|
T
min, T
max
|
0.931, 0.987 |
0.960, 0.987 |
0.955, 0.988 |
0.929, 0.988 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
31526, 2218, 1304 |
21653, 2704, 1624 |
12818, 2526, 1777 |
20456, 2521, 1722 |
|
R
int
|
0.063 |
0.046 |
0.030 |
0.053 |
| (sin θ/λ)max (Å−1) |
0.634 |
0.635 |
0.605 |
0.618 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.045, 0.122, 1.03 |
0.042, 0.129, 1.04 |
0.044, 0.128, 1.05 |
0.046, 0.108, 1.05 |
| No. of reflections |
2218 |
2704 |
2526 |
2521 |
| No. of parameters |
161 |
175 |
196 |
210 |
| No. of restraints |
0 |
0 |
7 |
0 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.19, −0.16 |
0.19, −0.18 |
0.24, −0.24 |
0.20, −0.21 |