| Crystal data |
| Chemical formula |
C5H9NO2
|
|
M
r
|
115.13 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
5.2794 (4), 8.8686 (6), 11.5321 (9) |
|
V (Å3) |
539.94 (7) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.92 |
| Crystal size (mm) |
0.40 × 0.10 × 0.08 |
| |
| Data collection |
| Diffractometer |
Bruker D8 Venture |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2012 ▸) |
|
T
min, T
max
|
0.553, 0.754 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
4791, 1062, 993 |
|
R
int
|
0.053 |
| (sin θ/λ)max (Å−1) |
0.618 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.036, 0.086, 1.11 |
| No. of reflections |
1062 |
| No. of parameters |
81 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.22, −0.19 |
| Absolute structure |
Flack x determined using 361 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.10 (17) |
