| Crystal data |
| Chemical formula |
C8H9NO2H2O |
|
M
r
|
169.18 |
| Crystal system, space group |
Orthorhombic, F
d
d2 |
| Temperature (K) |
297 |
|
a, b, c () |
13.743(3), 38.302(7), 6.2686(11) |
|
V (3) |
3299.7(11) |
|
Z
|
16 |
| Radiation type |
Mo K
|
| (mm1) |
0.11 |
| Crystal size (mm) |
0.48 0.30 0.22 |
| |
| Data collection |
| Diffractometer |
Bruker SMART CCD area detector |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2002 ▶) |
|
T
min, T
max
|
0.94, 0.98 |
| No. of measured, independent and observed [I > 2(I)] reflections |
6720, 1827, 1555 |
|
R
int
|
0.021 |
| (sin /)max (1) |
0.659 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.046, 0.137, 1.04 |
| No. of reflections |
1827 |
| No. of parameters |
134 |
| No. of restraints |
13 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
|
max, min (e 3) |
0.21, 0.18 |
| Absolute structure |
Flack x determined using 616 quotients [(I
+)(I
)]/[(I
+)+(I
)] (Parsons Flack, 2004 ▶) |
| Absolute structure parameter |
1.2(4) |
