| Crystal data |
| Chemical formula |
C15H17NO2·H2O |
|
M
r
|
261.31 |
| Crystal system, space group |
Orthorhombic, F
d
d2 |
| Temperature (K) |
113 |
|
a, b, c (Å) |
31.9834 (14), 27.7358 (13), 6.6610 (4) |
|
V (Å3) |
5908.9 (5) |
|
Z
|
16 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.66 |
| Crystal size (mm) |
0.34 × 0.1 × 0.1 |
| |
| Data collection |
| Diffractometer |
Rigaku XtaLAB Synergy R, DW system, HyPix |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2019 ▸) |
|
T
min, T
max
|
0.817, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
4676, 2071, 2045 |
|
R
int
|
0.015 |
| (sin θ/λ)max (Å−1) |
0.626 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.029, 0.082, 1.04 |
| No. of reflections |
2071 |
| No. of parameters |
192 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.18, −0.20 |
| Absolute structure |
Flack x determined using 495 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.02 (11) |
