| Crystal data |
| Chemical formula |
C4H3N7O2
|
|
M
r
|
181.13 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
4.9818 (1), 12.8064 (3), 21.5978 (5) |
|
V (Å3) |
1377.92 (5) |
|
Z
|
8 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
1.27 |
| Crystal size (mm) |
0.31 × 0.04 × 0.04 |
| |
| Data collection |
| Diffractometer |
Bruker Photon II CCD |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
Tmin, Tmax
|
0.685, 0.754 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
14168, 2819, 2749 |
|
R
int
|
0.028 |
| (sin θ/λ)max (Å−1) |
0.625 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.025, 0.061, 1.07 |
| No. of reflections |
2819 |
| No. of parameters |
235 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.24, −0.22 |
| Absolute structure |
Flack x determined using 1109 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.00 (6) |
