| Crystal data |
| Chemical formula |
C9H9NO4
|
|
M
r
|
195.17 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
4.9279 (1), 10.6350 (3), 15.8788 (4) |
|
V (Å3) |
832.18 (4) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.12 |
| Crystal size (mm) |
0.4 × 0.3 × 0.18 |
| |
| Data collection |
| Diffractometer |
Bruker SMART APEXII area detector |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
0.654, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
14252, 2461, 2366 |
|
R
int
|
0.031 |
| (sin θ/λ)max (Å−1) |
0.708 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.080, 1.04 |
| No. of reflections |
2461 |
| No. of parameters |
135 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.35, −0.20 |
| Absolute structure |
Flack x determined using 928 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.1 (3) |
