| Crystal data |
| Chemical formula |
C7H10O4
|
|
M
r
|
158.15 |
| Crystal system, space group |
Monoclinic, P21
|
| Temperature (K) |
298 |
|
a, b, c (Å) |
5.4143 (2), 5.4176 (2), 11.9200 (5) |
| β (°) |
90.977 (1) |
|
V (Å3) |
349.59 (2) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
1.06 |
| Crystal size (mm) |
0.37 × 0.34 × 0.10 |
| |
| Data collection |
| Diffractometer |
Bruker D8 Venture/Photon 100 CMOS |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2013 ▸) |
|
T
min, T
max
|
0.588, 0.754 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
12187, 1492, 1472 |
|
R
int
|
0.046 |
| (sin θ/λ)max (Å−1) |
0.637 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.033, 0.088, 1.08 |
| No. of reflections |
1492 |
| No. of parameters |
111 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.25, −0.18 |
| Absolute structure |
Flack x determined using 639 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.09 (11) |
