| Crystal data |
| Chemical formula |
C5H6NO+C9H5O6
|
|
M
r
|
305.24 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
| Temperature (K) |
122 |
|
a, b, c () |
29.3465(10), 12.2113(5), 3.6206(2) |
|
V (3) |
1297.47(10) |
|
Z
|
4 |
| Radiation type |
Cu K
|
| (mm1) |
1.10 |
| Crystal size (mm) |
0.11 0.06 0.06 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII |
| Absorption correction |
Numerical (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
0.694, 0.753 |
| No. of measured, independent and observed [I > 2(I)] reflections |
6000, 2322, 2172 |
|
R
int
|
0.018 |
| (sin /)max (1) |
0.614 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.028, 0.071, 1.05 |
| No. of reflections |
2322 |
| No. of parameters |
213 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
|
max, min (e 3) |
0.15, 0.19 |
| Absolute structure |
Flack x determined using 786 quotients [(I
+)(I
)]/[(I
+)+(I
)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.20(8) |
